4-phenylpyridine C11H9N

A_0674939e7f · SMILES c1ccc(-c2ccncc2)cc1 · InChIKey JVZRCNQLWOELDU-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	69.7	100.1	+30.4
2	96.3	112.6	+16.3
3	131.2	144.6	+13.4
4	267.6	277.3	+9.6
5	312.5	315.0	+2.5
6	377.5	385.3	+7.8
7	393.6	412.3	+18.6
8	418.9	432.4	+13.5
9	504.6	514.5	+9.9
10	575.8	588.5	+12.7
11	620.1	625.1	+5.0
12	633.8	637.3	+3.5
13	686.2	690.9	+4.7
14	713.6	726.5	+12.9
15	754.9	770.6	+15.7
16	762.0	771.6	+9.6
17	779.6	794.7	+15.2
18	846.5	865.6	+19.1
19	861.2	883.1	+21.9
20	890.5	906.1	+15.6
21	934.2	958.6	+24.4
22	971.4	1005.6	+34.2
23	980.1	1006.9	+26.8
24	993.1	1021.7	+28.6
25	998.6	1025.7	+27.1
26	1011.6	1029.3	+17.6
27	1019.0	1029.7	+10.8
28	1039.9	1050.4	+10.5
29	1072.6	1081.9	+9.3
30	1102.2	1106.1	+3.8
31	1114.7	1121.5	+6.9
32	1123.5	1130.3	+6.8
33	1194.6	1187.1	-7.5
34	1218.1	1219.6	+1.4
35	1258.2	1246.3	-11.9
36	1287.6	1266.0	-21.6
37	1317.5	1303.6	-13.9
38	1332.4	1340.5	+8.1
39	1369.4	1363.0	-6.3
40	1372.5	1372.8	+0.4
41	1455.6	1466.5	+10.9
42	1494.1	1506.4	+12.3
43	1534.0	1544.8	+10.8
44	1555.7	1577.2	+21.5
45	1602.0	1637.6	+35.6
46	1640.3	1674.0	+33.7
47	1652.0	1691.2	+39.1
48	1663.0	1704.3	+41.3
49	3168.7	3212.6	+43.8
50	3171.1	3214.8	+43.7
51	3183.0	3226.0	+42.9
52	3189.4	3232.8	+43.4
53	3198.2	3242.0	+43.7
54	3203.7	3247.6	+43.9
55	3208.6	3252.1	+43.6
56	3208.7	3252.7	+44.0
57	3212.8	3255.8	+42.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-18, ubuntu-32gb-hel1-2
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| 1 cm⁻¹; wb97x max |Δω| 9 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-18 05:57:37 → 2026-09-18 06:35:27, 2269 s, peak 3.74 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest