naphthalene+F C10H7F

B_14ba9f1827 · SMILES Fc1ccc2ccccc2c1 · InChIKey BAGQBTMEEISJLK-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	125.5	136.3	+10.8
2	185.6	196.9	+11.3
3	289.0	293.9	+4.8
4	309.5	320.7	+11.2
5	411.5	424.3	+12.9
6	424.3	427.9	+3.7
7	464.3	467.9	+3.6
8	487.4	493.6	+6.1
9	529.4	533.4	+4.0
10	539.9	553.4	+13.5
11	634.7	637.2	+2.5
12	640.3	658.7	+18.4
13	720.4	723.6	+3.2
14	760.4	772.8	+12.5
15	766.9	780.5	+13.7
16	781.4	789.5	+8.0
17	824.1	843.8	+19.7
18	864.7	882.9	+18.2
19	888.6	908.2	+19.6
20	914.1	920.4	+6.2
21	949.4	981.2	+31.8
22	961.8	995.1	+33.4
23	987.5	995.4	+7.9
24	989.9	1020.2	+30.3
25	1051.3	1059.0	+7.8
26	1145.7	1148.8	+3.2
27	1172.2	1157.2	-15.0
28	1186.9	1179.8	-7.1
29	1197.3	1199.0	+1.7
30	1256.5	1252.5	-4.0
31	1288.5	1291.2	+2.7
32	1297.8	1301.8	+4.0
33	1393.6	1401.2	+7.6
34	1412.1	1402.4	-9.7
35	1423.5	1425.3	+1.8
36	1489.3	1503.3	+14.0
37	1521.8	1536.0	+14.2
38	1568.6	1596.5	+27.9
39	1633.0	1665.0	+32.0
40	1665.8	1692.5	+26.7
41	1691.8	1737.3	+45.5
42	3178.5	3221.9	+43.4
43	3183.1	3226.7	+43.6
44	3189.9	3233.1	+43.3
45	3196.7	3239.7	+43.0
46	3209.3	3252.0	+42.7
47	3213.5	3256.0	+42.6
48	3223.8	3266.1	+42.4

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 19:59:08 → 2026-10-05 20:34:37, 2128 s, peak 2.89 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest