naphthalene+F+F C10H6F2

B_5ce9447468 · SMILES Fc1ccc2ccc(F)cc2c1 · InChIKey YJERWJLXBJASQM-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	112.6	124.9	+12.3
2	143.2	147.8	+4.6
3	240.0	245.3	+5.2
4	307.0	315.9	+8.9
5	314.2	326.5	+12.3
6	380.3	385.6	+5.3
7	415.4	417.5	+2.1
8	437.6	449.8	+12.2
9	478.1	480.5	+2.4
10	482.2	486.8	+4.6
11	484.1	488.5	+4.4
12	607.2	623.3	+16.1
13	638.0	646.8	+8.8
14	644.4	652.3	+7.9
15	697.3	699.5	+2.2
16	740.9	756.9	+16.0
17	785.7	793.6	+7.9
18	797.5	809.3	+11.8
19	804.0	810.3	+6.3
20	847.0	861.0	+14.0
21	847.2	863.0	+15.8
22	885.8	904.2	+18.4
23	948.0	975.3	+27.3
24	961.6	991.0	+29.4
25	985.1	992.2	+7.1
26	1000.9	1008.6	+7.7
27	1142.7	1142.7	-0.1
28	1165.5	1149.1	-16.5
29	1174.0	1168.7	-5.3
30	1245.2	1242.0	-3.2
31	1252.8	1254.0	+1.2
32	1286.5	1290.4	+3.9
33	1294.3	1291.9	-2.4
34	1362.1	1369.5	+7.4
35	1416.4	1414.9	-1.5
36	1427.4	1422.7	-4.8
37	1485.2	1507.4	+22.2
38	1516.2	1530.2	+14.0
39	1571.7	1600.0	+28.4
40	1635.2	1666.6	+31.4
41	1675.1	1701.8	+26.6
42	1693.2	1738.2	+45.0
43	3189.3	3233.4	+44.1
44	3192.9	3235.2	+42.3
45	3216.0	3259.2	+43.2
46	3218.7	3260.5	+41.8
47	3226.2	3268.2	+42.0
48	3226.4	3268.3	+41.9

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-06, 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, 2026-10-06 11:08:13 → 2026-10-06 11:47:01, 2328 s, peak 3.08 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest