benzene+CH3+OH+ C7H8O

P3c_188d8de09c · SMILES Cc1ccc(O)cc1 · InChIKey IWDCLRJOBJJRNH-UHFFFAOYSA-N

Cheap level done imaginary mode, second route pending

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

42 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	-29.0	130.3	+159.3
2	117.3	149.5	+32.2
3	279.6	297.1	+17.6
4	318.3	329.5	+11.2
5	367.7	384.0	+16.3
6	426.8	440.3	+13.5
7	457.9	459.8	+1.9
8	503.9	513.9	+10.0
9	599.1	605.6	+6.5
10	604.8	646.8	+42.0
11	691.4	703.7	+12.4
12	740.9	746.0	+5.1
13	799.1	818.3	+19.2
14	840.6	849.9	+9.3
15	845.9	860.8	+15.0
16	983.8	1004.5	+20.7
17	995.2	1008.3	+13.1
18	1003.3	1019.6	+16.3
19	1007.0	1029.5	+22.5
20	1028.9	1046.1	+17.2
21	1144.0	1155.3	+11.3
22	1191.7	1207.9	+16.2
23	1213.0	1213.8	+0.8
24	1254.7	1268.4	+13.8
25	1332.8	1335.2	+2.4
26	1399.4	1406.4	+7.0
27	1408.0	1422.2	+14.1
28	1416.4	1437.5	+21.1
29	1472.7	1491.0	+18.3
30	1484.0	1508.9	+24.9
31	1503.4	1517.6	+14.1
32	1528.8	1544.2	+15.4
33	1540.6	1556.3	+15.7
34	1688.8	1724.1	+35.4
35	3019.8	3059.0	+39.3
36	3083.1	3132.6	+49.6
37	3164.0	3207.8	+43.9
38	3206.3	3246.7	+40.5
39	3222.3	3262.1	+39.8
40	3228.4	3268.5	+40.2
41	3240.8	3280.2	+39.3
42	3666.0	3699.8	+33.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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.

Notify me when this molecule climbs the ladder: open a GitHub issue — you are subscribed to it and we close it with a link when the page changes. No e-mail address is stored by this site.

Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-10 09:05:34 → 2026-10-10 09:37:55, 1941 s, peak 2.0 GB, deck 37f37863836d
Imaginary modes: B3LYP 1, ωB97X 0
Source files: corpus factory · manifest