naphthalene+SH C10H8S

B_ec04732406 · SMILES Sc1ccc2ccccc2c1 · InChIKey RFCQDOVPMUSZMN-UHFFFAOYSA-N

Cheap level done

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

51 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	99.8	116.3	+16.5
2	147.3	187.8	+40.6
3	182.8	217.5	+34.7
4	205.8	237.4	+31.6
5	271.2	285.5	+14.3
6	353.6	357.6	+4.0
7	401.4	414.4	+13.1
8	405.0	415.7	+10.7
9	484.7	495.8	+11.1
10	521.6	529.0	+7.4
11	524.7	532.6	+7.9
12	610.3	615.8	+5.6
13	639.9	656.7	+16.8
14	654.7	659.5	+4.8
15	758.2	771.0	+12.8
16	775.9	792.5	+16.6
17	783.5	793.2	+9.6
18	827.8	841.4	+13.6
19	859.1	869.4	+10.3
20	859.3	884.1	+24.8
21	893.8	916.4	+22.5
22	940.8	961.2	+20.4
23	951.9	979.5	+27.6
24	957.7	986.0	+28.3
25	967.4	999.4	+32.0
26	988.8	1021.0	+32.2
27	1051.7	1062.4	+10.7
28	1112.3	1128.0	+15.7
29	1165.1	1165.9	+0.9
30	1187.5	1173.8	-13.7
31	1193.5	1197.2	+3.7
32	1237.6	1231.8	-5.8
33	1277.4	1286.1	+8.7
34	1300.2	1309.6	+9.3
35	1392.0	1389.5	-2.5
36	1411.8	1407.3	-4.5
37	1418.9	1426.8	+7.9
38	1482.8	1498.8	+16.1
39	1509.3	1522.7	+13.4
40	1557.7	1585.1	+27.4
41	1623.3	1656.0	+32.7
42	1652.0	1680.3	+28.3
43	1681.7	1729.3	+47.6
44	2694.4	2739.1	+44.7
45	3176.9	3220.9	+44.0
46	3179.8	3224.6	+44.8
47	3181.4	3225.2	+43.8
48	3183.5	3226.7	+43.2
49	3195.5	3238.7	+43.2
50	3202.2	3245.6	+43.4
51	3208.8	3251.7	+42.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-07, 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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Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-2, 2026-10-07 20:39:11 → 2026-10-07 21:20:42, 2490 s, peak 3.17 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest