naphthalene+F C10H7F

B_96f5f1990a · SMILES Fc1cccc2ccccc12 · InChIKey CWLKTJOTWITYSI-UHFFFAOYSA-N

Cheap level done

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

48 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	148.4	156.8	+8.4
2	176.7	192.8	+16.1
3	270.6	276.0	+5.4
4	271.6	279.5	+7.9
5	426.6	439.8	+13.2
6	464.4	469.4	+5.0
7	478.6	484.4	+5.8
8	480.1	489.7	+9.6
9	539.7	544.0	+4.3
10	578.8	582.0	+3.2
11	579.1	592.1	+13.0
12	633.1	650.3	+17.2
13	724.6	731.0	+6.3
14	749.8	762.8	+13.0
15	779.7	796.0	+16.3
16	802.2	806.9	+4.7
17	806.6	822.0	+15.4
18	874.9	895.9	+21.0
19	888.6	897.8	+9.1
20	897.6	924.4	+26.9
21	958.8	991.8	+33.0
22	969.2	1001.6	+32.4
23	994.4	1025.7	+31.4
24	1046.8	1053.4	+6.6
25	1066.9	1076.2	+9.3
26	1103.0	1111.3	+8.3
27	1180.2	1173.5	-6.7
28	1190.5	1189.0	-1.4
29	1198.5	1200.5	+2.0
30	1250.8	1245.2	-5.6
31	1272.9	1278.3	+5.4
32	1299.8	1308.6	+8.8
33	1394.5	1379.9	-14.6
34	1420.6	1427.0	+6.4
35	1441.7	1450.1	+8.5
36	1491.7	1502.9	+11.1
37	1512.3	1529.6	+17.3
38	1565.7	1595.5	+29.8
39	1633.3	1666.9	+33.6
40	1660.9	1686.2	+25.3
41	1693.0	1738.7	+45.7
42	3180.6	3224.1	+43.5
43	3187.6	3230.7	+43.1
44	3192.9	3235.9	+43.0
45	3205.3	3248.2	+42.9
46	3206.6	3249.2	+42.6
47	3223.4	3266.6	+43.3
48	3225.8	3267.8	+42.0

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 00:15:19 → 2026-10-07 00:50:43, 2124 s, peak 2.89 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest