diphenylacetylene C14H10

A_014f8519af · SMILES C(#Cc1ccccc1)c1ccccc1 · InChIKey JRXXLCKWQFKACW-UHFFFAOYSA-N

Cheap level done large B3LYP → ωB97X shift, screenedimaginary mode confirmed

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

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

66 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	-54.7	-592.5	-537.8
2	46.1	-453.4	-499.5
3	48.9	61.4	+12.4
4	140.1	83.6	-56.5
5	142.0	158.6	+16.6
6	260.2	260.7	+0.5
7	339.8	292.9	-46.9
8	340.4	351.0	+10.6
9	412.5	382.4	-30.1
10	413.5	420.4	+6.9
11	498.1	485.4	-12.7
12	499.6	513.9	+14.3
13	547.0	533.5	-13.5
14	550.0	565.2	+15.2
15	550.5	576.2	+25.7
16	636.4	593.4	-43.0
17	636.7	642.0	+5.3
18	705.2	686.6	-18.6
19	705.6	716.0	+10.4
20	721.3	721.0	-0.3
21	772.7	770.4	-2.4
22	772.8	787.6	+14.9
23	853.0	826.6	-26.4
24	857.2	853.1	-4.1
25	864.2	913.8	+49.6
26	929.0	952.9	+23.8
27	929.1	955.1	+26.0
28	967.6	995.3	+27.8
29	967.9	1001.1	+33.2
30	996.3	1011.7	+15.4
31	996.5	1022.9	+26.4
32	1013.5	1024.7	+11.2
33	1019.2	1038.0	+18.8
34	1054.2	1061.1	+6.9
35	1059.2	1071.5	+12.4
36	1108.8	1113.8	+5.0
37	1109.3	1139.4	+30.1
38	1168.2	1180.4	+12.2
39	1193.4	1186.2	-7.3
40	1193.7	1200.2	+6.5
41	1209.4	1241.5	+32.1
42	1215.4	1295.6	+80.2
43	1327.2	1313.9	-13.3
44	1327.8	1357.3	+29.4
45	1342.6	1360.0	+17.4
46	1364.0	1363.4	-0.5
47	1364.0	1434.5	+70.4
48	1488.2	1499.3	+11.0
49	1488.7	1501.5	+12.8
50	1535.1	1549.8	+14.7
51	1550.2	1569.3	+19.2
52	1627.3	1659.3	+32.1
53	1627.3	1662.9	+35.6
54	1659.5	1701.9	+42.3
55	1660.8	1705.5	+44.7
56	2323.3	2372.9	+49.7
57	3183.5	3225.1	+41.6
58	3183.5	3227.7	+44.2
59	3192.3	3235.5	+43.2
60	3192.4	3236.0	+43.6
61	3203.8	3244.3	+40.5
62	3204.2	3247.4	+43.3
63	3212.4	3250.9	+38.5
64	3212.6	3255.9	+43.4
65	3216.0	3256.1	+40.2
66	3216.4	3273.9	+57.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-14, Asus18
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| 32 cm⁻¹; wb97x max |Δω| 647 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: Asus18, 2026-09-14 12:51:11 → 2026-09-14 15:16:24, 8713 s, peak 5.7 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 1, ωB97X 2
Source files: corpus factory · manifest