naphthalene+OH+OH C10H8O2

B_05cf3dae05 · SMILES Oc1ccc(O)c2ccccc12 · InChIKey PCILLCXFKWDRMK-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	136.0	152.1	+16.2
2	145.5	152.9	+7.4
3	195.7	210.5	+14.8
4	264.7	275.6	+10.9
5	324.4	346.1	+21.7
6	332.2	387.8	+55.6
7	336.0	404.4	+68.4
8	392.0	419.9	+27.9
9	431.8	443.4	+11.6
10	464.0	467.0	+2.9
11	472.5	485.8	+13.4
12	488.3	490.6	+2.4
13	558.2	562.2	+4.0
14	571.0	579.9	+8.9
15	624.0	634.0	+10.0
16	633.7	652.1	+18.4
17	721.2	728.0	+6.8
18	755.8	760.4	+4.6
19	784.2	795.9	+11.7
20	784.6	800.6	+15.9
21	798.8	820.6	+21.8
22	815.4	823.6	+8.3
23	858.5	889.4	+30.9
24	886.9	903.7	+16.8
25	964.3	994.6	+30.3
26	993.8	1023.2	+29.3
27	1043.3	1051.0	+7.7
28	1066.1	1075.3	+9.2
29	1080.0	1090.0	+9.9
30	1175.9	1165.8	-10.2
31	1182.8	1181.8	-1.0
32	1187.8	1190.7	+2.9
33	1230.9	1235.0	+4.2
34	1249.4	1261.7	+12.3
35	1283.7	1294.4	+10.7
36	1300.2	1298.6	-1.6
37	1322.7	1335.0	+12.3
38	1401.1	1400.6	-0.5
39	1444.6	1446.4	+1.9
40	1459.1	1469.8	+10.7
41	1502.5	1513.2	+10.7
42	1522.4	1543.0	+20.6
43	1576.7	1606.7	+30.0
44	1650.3	1682.7	+32.5
45	1657.8	1686.1	+28.3
46	1691.2	1736.1	+44.9
47	3164.9	3209.1	+44.2
48	3180.5	3224.7	+44.2
49	3184.8	3227.8	+43.1
50	3200.2	3243.3	+43.1
51	3226.8	3270.6	+43.8
52	3229.4	3273.1	+43.7
53	3756.6	3796.4	+39.7
54	3757.6	3797.6	+40.0

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-16
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| 4 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-16, 2026-09-25 20:29:27 → 2026-09-25 21:06:52, 2244 s, peak 3.71 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest