biphenylene+CN C13H7N

A2_0ef0a3a61c · SMILES N#Cc1cccc2c1-c1ccccc1-2 · InChIKey QENVQRYABLFZJR-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

57 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	94.3	115.5	+21.2
2	102.7	117.5	+14.7
3	107.5	121.2	+13.7
4	180.2	201.1	+20.9
5	236.8	253.3	+16.6
6	319.9	328.3	+8.3
7	377.5	389.9	+12.4
8	384.3	396.6	+12.3
9	441.3	446.3	+5.0
10	449.4	457.5	+8.1
11	464.3	476.7	+12.4
12	544.5	554.3	+9.8
13	564.8	578.9	+14.1
14	601.6	607.7	+6.1
15	623.5	638.0	+14.4
16	644.0	651.9	+7.9
17	695.7	701.4	+5.7
18	721.2	741.9	+20.6
19	739.3	748.4	+9.1
20	761.6	774.9	+13.3
21	780.5	795.5	+15.1
22	833.9	848.8	+14.9
23	884.7	894.0	+9.3
24	898.6	925.0	+26.4
25	912.4	949.3	+36.9
26	933.1	969.5	+36.4
27	965.7	999.0	+33.3
28	980.1	1003.3	+23.2
29	1000.1	1012.5	+12.4
30	1021.6	1027.6	+6.0
31	1045.1	1052.4	+7.4
32	1089.5	1100.6	+11.1
33	1119.5	1130.3	+10.8
34	1150.8	1160.3	+9.5
35	1183.9	1178.0	-5.9
36	1196.7	1191.5	-5.2
37	1217.0	1231.0	+14.1
38	1249.6	1252.4	+2.8
39	1316.0	1300.8	-15.1
40	1324.7	1324.9	+0.2
41	1418.8	1432.7	+14.0
42	1468.5	1480.6	+12.1
43	1494.9	1511.0	+16.1
44	1498.0	1515.3	+17.4
45	1524.0	1539.5	+15.6
46	1628.1	1676.1	+48.0
47	1650.8	1687.0	+36.3
48	1653.5	1696.8	+43.3
49	1723.7	1752.0	+28.3
50	2347.5	2387.9	+40.4
51	3189.2	3231.8	+42.7
52	3197.8	3240.3	+42.5
53	3202.5	3245.0	+42.4
54	3212.3	3254.7	+42.4
55	3213.6	3256.1	+42.5
56	3219.6	3261.6	+42.0
57	3221.7	3264.2	+42.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-20, ubuntu-32gb-hel1-12
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 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-hel1-12, 2026-09-20 15:08:58 → 2026-09-20 15:59:10, 3011 s, peak 4.25 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest