biphenylene+CF3 C13H7F3

A2_1ff7551053 · SMILES FC(F)(F)c1ccc2c(c1)-c1ccccc1-2 · InChIKey YHMYFSYDSSSBKL-UHFFFAOYSA-N

Cheap level done analytic check agrees

Infrared spectrum at the cheap level (B3LYP/6-31G*, the pipeline's input)

cheap input (B3LYP) bands

How to read this

35 infrared-active bands (500–3500 cm⁻¹); the strongest at 1178 cm⁻¹ (8.5 µm), 257 km/mol.

cheap input (B3LYP): blue curve, sticks orange at the curve's peak scale. Lorentzian, FWHM 10 cm⁻¹; axis in km mol⁻¹ per cm⁻¹.

Band heights from the molecule's dipole derivatives and the same B3LYP Hessian as the listed positions (double harmonic).

Predicted spectrum (rung 3, the learned correction): computed by the pipeline, not drawn on this page; licensed for ring-ip, CH-stretch, CH-oop (decision 65).

How well is this shape known?

measured on (ΔH network v1.3)	spectrum overlap cheap → corrected	height error cheap → corrected
8 unseen simple aromatics (layer A), DFT stand-in for the higher level	0.28 → 0.98	0.23 → 0.10
31 molecules of unseen scaffolds, DFT stand-in for the higher level	0.37 → 0.97	0.51 → 0.24
against coupled cluster	not measured for this version

Overlap: similarity of the two broadened spectra (1 = the same shape). Height error: relative error per band, weighted by height (0 = the same heights). "Corrected" is the learned correction on molecules it never saw; the pipeline serves it for the licensed families. Open: the dipole derivatives themselves are computed at the cheap level (on benzene they differ from coupled cluster by about 20 %).

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-21, ubuntu-32gb-hel1-11
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Not available on this site yet: the pipeline (a molecule in, its spectrum and certificate out) runs on the project's own computer, with three of the four mode families licensed at the DFT stand-in level. Sign-in will be needed only to request runs; reading stays open.

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Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP; height = B3LYP band height (km/mol).

The B3LYP bands are drawn in the spectrum above; the table adds their heights, the ωB97X positions and the shift.

#	B3LYP (cm⁻¹)	height (km/mol)	ωB97X (cm⁻¹)	shift
1	27.6	0.01	63.5	+35.9
2	63.0	0.03	80.7	+17.7
3	124.1	0.43	131.2	+7.1
4	131.2	1.40	145.2	+14.0
5	160.2	0.26	176.2	+16.0
6	234.6	0.82	242.4	+7.8
7	273.9	1.70	277.3	+3.3
8	301.0	0.48	308.9	+7.9
9	360.9	1.07	373.3	+12.4
10	399.0	3.60	403.8	+4.7
11	412.8	0.30	423.3	+10.5
12	445.9	0.19	447.4	+1.5
13	460.2	6.76	465.0	+4.8
14	487.8	0.07	497.8	+10.1
15	549.1	0.33	559.5	+10.4
16	555.6	0.22	559.5	+3.9
17	603.3	0.36	606.4	+3.1
18	626.4	6.10	631.6	+5.1
19	642.9	3.90	648.8	+6.0
20	653.7	4.23	666.6	+12.9
21	718.0	14.50	725.5	+7.4
22	723.7	4.08	742.9	+19.2
23	759.8	52.41	776.5	+16.7
24	789.6	0.24	797.1	+7.4
25	816.6	1.25	829.4	+12.8
26	820.7	4.15	830.3	+9.6
27	855.2	34.15	876.1	+20.9
28	885.9	6.18	917.4	+31.5
29	898.0	0.01	926.1	+28.1
30	927.5	1.81	964.2	+36.6
31	948.3	0.97	978.6	+30.4
32	976.4	0.00	1004.0	+27.5
33	999.5	10.77	1011.5	+11.9
34	1014.7	0.55	1019.6	+4.9
35	1055.2	23.63	1062.4	+7.3
36	1062.0	23.93	1070.7	+8.7
37	1085.6	33.94	1096.1	+10.5
38	1133.5	2.63	1141.9	+8.4
39	1145.9	1.73	1155.7	+9.8
40	1164.0	29.68	1170.2	+6.2
41	1178.0	256.55	1186.3	+8.4
42	1195.5	24.66	1203.6	+8.1
43	1210.1	149.09	1225.2	+15.1
44	1283.5	225.54	1278.7	-4.8
45	1316.0	51.38	1305.1	-11.0
46	1323.7	68.80	1323.7	+0.0
47	1347.9	219.77	1365.4	+17.4
48	1429.1	14.53	1441.1	+12.0
49	1466.1	35.49	1481.1	+14.9
50	1490.1	0.99	1511.3	+21.2
51	1496.6	3.05	1512.4	+15.8
52	1533.7	16.31	1552.2	+18.5
53	1644.2	3.51	1683.9	+39.7
54	1651.0	0.64	1694.6	+43.6
55	1662.0	3.42	1704.8	+42.9
56	1724.8	0.62	1752.8	+27.9
57	3186.8	0.34	3229.6	+42.9
58	3199.2	9.28	3241.9	+42.8
59	3208.6	0.20	3251.3	+42.7
60	3209.3	30.96	3251.9	+42.7
61	3214.1	23.45	3256.7	+42.6
62	3219.4	3.09	3262.6	+43.1
63	3230.0	4.68	3273.5	+43.5

Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 6 cm⁻¹; wb97x max |Δω| 6 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-11, 2026-09-21 18:28:14 → 2026-09-21 19:50:02, 4908 s, peak 5.32 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Cheap-level band heights: dipole derivatives dipole_b3lyp_cphf.npz, Hessian hessian_b3lyp.npz
Source files: corpus factory · manifest