styrene+OCH3 C9H10O

B_05aa97d0f9 · SMILES C=Cc1ccc(OC)cc1 · InChIKey UAJRSHJHFRVGMG-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)

54 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	44.0	66.0	+21.9
2	83.6	96.0	+12.4
3	155.7	158.5	+2.8
4	181.1	187.4	+6.3
5	244.8	253.7	+8.9
6	286.3	293.8	+7.5
7	334.1	338.0	+4.0
8	377.2	379.8	+2.6
9	422.1	432.4	+10.3
10	504.6	514.6	+10.0
11	516.2	518.5	+2.3
12	531.6	535.4	+3.9
13	652.7	656.3	+3.6
14	654.6	663.5	+8.9
15	725.4	732.6	+7.3
16	756.8	772.1	+15.3
17	822.3	838.0	+15.7
18	840.1	850.4	+10.2
19	854.1	871.0	+16.8
20	907.9	945.2	+37.4
21	940.7	963.3	+22.6
22	958.6	987.4	+28.8
23	1028.1	1032.0	+3.9
24	1035.7	1044.6	+8.9
25	1060.6	1062.1	+1.5
26	1080.1	1100.7	+20.6
27	1148.6	1148.6	+0.0
28	1184.5	1190.2	+5.7
29	1211.2	1210.9	-0.2
30	1217.9	1219.4	+1.5
31	1241.4	1248.0	+6.6
32	1304.0	1303.5	-0.5
33	1336.8	1338.6	+1.8
34	1352.8	1342.2	-10.6
35	1373.6	1369.8	-3.7
36	1459.7	1468.6	+8.9
37	1485.0	1491.3	+6.3
38	1500.5	1505.7	+5.2
39	1521.0	1529.3	+8.4
40	1534.6	1542.0	+7.5
41	1567.3	1583.5	+16.1
42	1624.8	1656.9	+32.0
43	1671.5	1710.2	+38.7
44	1712.5	1745.9	+33.4
45	3025.4	3061.3	+36.0
46	3084.3	3132.4	+48.1
47	3145.2	3189.4	+44.2
48	3157.4	3200.5	+43.1
49	3169.3	3209.9	+40.6
50	3181.0	3224.7	+43.7
51	3195.3	3239.8	+44.5
52	3214.8	3257.8	+42.9
53	3224.3	3269.0	+44.7
54	3246.2	3290.9	+44.7

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-18
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| 5 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-18, 2026-09-25 17:52:08 → 2026-09-25 18:21:03, 1735 s, peak 3.08 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest