naphthalene+F+F C10H6F2

B_359e3d88aa · SMILES Fc1ccc2c(F)cccc2c1 · InChIKey FPIZOKREUZJMNO-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	117.8	126.8	+9.0
2	152.2	161.9	+9.8
3	236.9	240.8	+3.9
4	269.2	277.0	+7.8
5	314.2	326.3	+12.1
6	358.1	361.7	+3.6
7	435.4	445.6	+10.2
8	461.3	464.3	+3.0
9	478.0	481.7	+3.7
10	520.8	525.6	+4.9
11	521.9	530.6	+8.7
12	580.4	583.8	+3.4
13	604.6	620.4	+15.8
14	637.2	653.0	+15.8
15	712.7	716.1	+3.4
16	736.9	743.0	+6.1
17	741.8	758.0	+16.2
18	791.8	806.2	+14.4
19	831.4	844.4	+13.0
20	856.8	862.4	+5.6
21	866.3	884.1	+17.8
22	894.4	919.4	+24.9
23	964.0	986.7	+22.7
24	969.7	991.3	+21.6
25	979.0	999.7	+20.7
26	1063.6	1066.3	+2.8
27	1099.7	1106.5	+6.8
28	1167.8	1167.5	-0.3
29	1187.3	1179.7	-7.6
30	1200.0	1193.9	-6.2
31	1263.7	1253.0	-10.7
32	1290.4	1290.2	-0.2
33	1293.7	1299.4	+5.7
34	1392.6	1387.2	-5.3
35	1415.4	1420.2	+4.7
36	1421.1	1425.6	+4.5
37	1483.0	1498.0	+15.0
38	1517.7	1534.2	+16.4
39	1567.9	1598.0	+30.1
40	1636.4	1669.3	+32.9
41	1668.1	1694.1	+26.0
42	1695.8	1740.9	+45.1
43	3191.1	3234.1	+42.9
44	3207.9	3250.7	+42.8
45	3217.1	3259.3	+42.2
46	3218.9	3261.2	+42.3
47	3228.1	3270.1	+42.0
48	3233.2	3275.8	+42.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-05, 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, 2026-10-05 22:38:21 → 2026-10-05 23:18:12, 2390 s, peak 3.12 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest