benzene+NH2+ethynyl C8H7N

B_74e12973b2 · SMILES C#Cc1ccccc1N · InChIKey ALQPJHSFIXARGX-UHFFFAOYSA-N

Cheap level done

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

42 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	130.3	141.1	+10.7
2	149.3	167.9	+18.6
3	229.8	245.1	+15.3
4	362.6	389.3	+26.6
5	378.8	395.1	+16.4
6	391.1	407.5	+16.4
7	464.0	471.6	+7.6
8	491.0	505.9	+14.9
9	509.4	565.2	+55.8
10	555.6	567.2	+11.6
11	558.6	593.0	+34.4
12	582.4	594.8	+12.4
13	597.0	605.3	+8.3
14	642.5	685.6	+43.1
15	738.9	749.5	+10.6
16	741.0	760.4	+19.4
17	762.0	777.5	+15.6
18	855.2	867.0	+11.8
19	863.2	878.3	+15.1
20	936.2	965.1	+28.9
21	967.7	1000.5	+32.7
22	1059.4	1071.1	+11.7
23	1088.7	1099.4	+10.8
24	1171.3	1179.8	+8.5
25	1195.1	1188.0	-7.1
26	1227.0	1248.4	+21.4
27	1298.4	1295.0	-3.5
28	1351.7	1341.3	-10.4
29	1366.6	1360.8	-5.8
30	1502.9	1518.4	+15.5
31	1540.0	1557.4	+17.4
32	1624.5	1656.5	+32.0
33	1659.0	1691.4	+32.4
34	1687.1	1712.9	+25.9
35	2211.5	2248.4	+36.9
36	3175.2	3219.0	+43.8
37	3192.0	3235.3	+43.2
38	3201.9	3244.9	+43.0
39	3216.6	3259.0	+42.4
40	3492.7	3526.7	+34.0
41	3555.9	3604.4	+48.5
42	3663.9	3713.5	+49.6

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 20:27:50 → 2026-10-06 20:51:31, 1421 s, peak 2.28 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest