naphthalene+NH2+CHO C11H9NO

B_bec217a9f0 · SMILES Nc1ccc2ccccc2c1C=O · InChIKey VGBFBFRAJWOOKH-UHFFFAOYSA-N

Cheap level done

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

60 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	42.0	74.3	+32.3
2	114.5	127.1	+12.6
3	159.9	196.5	+36.6
4	210.8	244.2	+33.4
5	252.6	265.6	+13.0
6	257.2	290.6	+33.4
7	321.7	330.5	+8.8
8	362.3	373.3	+11.1
9	414.9	423.5	+8.6
10	427.7	432.7	+5.0
11	440.1	445.4	+5.2
12	456.5	464.6	+8.1
13	510.2	514.0	+3.8
14	544.4	548.4	+4.0
15	550.7	564.3	+13.6
16	668.5	673.2	+4.7
17	670.2	684.2	+13.9
18	726.1	739.3	+13.2
19	733.3	739.9	+6.7
20	761.0	770.5	+9.5
21	775.8	783.2	+7.5
22	782.1	795.3	+13.2
23	831.9	849.1	+17.3
24	871.9	882.1	+10.2
25	873.6	886.3	+12.7
26	941.9	970.5	+28.6
27	971.2	990.1	+18.8
28	980.7	1003.0	+22.3
29	982.8	1013.9	+31.1
30	1004.1	1033.6	+29.5
31	1067.3	1078.2	+10.9
32	1070.1	1080.0	+9.8
33	1147.5	1155.8	+8.3
34	1192.8	1183.0	-9.8
35	1203.7	1207.0	+3.3
36	1227.4	1221.8	-5.5
37	1256.6	1264.6	+8.0
38	1298.3	1305.3	+7.0
39	1344.6	1347.9	+3.3
40	1391.8	1388.1	-3.7
41	1414.7	1428.0	+13.3
42	1442.6	1447.7	+5.1
43	1468.0	1483.0	+15.0
44	1489.3	1500.2	+11.0
45	1510.0	1523.5	+13.5
46	1571.8	1598.2	+26.4
47	1597.9	1627.7	+29.8
48	1633.4	1659.7	+26.3
49	1670.6	1699.0	+28.4
50	1682.2	1716.6	+34.4
51	1724.0	1754.5	+30.6
52	3002.1	3055.4	+53.3
53	3174.1	3218.3	+44.2
54	3177.5	3221.1	+43.5
55	3188.0	3231.4	+43.4
56	3193.8	3237.4	+43.7
57	3208.6	3251.4	+42.8
58	3226.3	3272.0	+45.6
59	3478.3	3530.3	+52.0
60	3690.2	3738.6	+48.4

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 08:52:27 → 2026-10-07 09:59:45, 4037 s, peak 4.04 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest