azulene+ethynyl C12H8

B_0603418c5b · SMILES C#Cc1cc2cccccc-2c1 · InChIKey VTEAOJBDUXCZGU-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

54 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	83.9	94.5	+10.6
2	127.8	142.2	+14.4
3	167.5	179.1	+11.5
4	214.2	228.3	+14.1
5	331.0	337.7	+6.7
6	335.6	342.3	+6.7
7	376.2	377.1	+1.0
8	428.9	441.4	+12.5
9	481.9	442.1	-39.8
10	486.9	500.2	+13.3
11	536.3	539.1	+2.8
12	561.7	568.5	+6.8
13	567.3	614.4	+47.1
14	598.8	635.5	+36.8
15	614.0	638.2	+24.2
16	679.0	664.2	-14.7
17	723.6	690.8	-32.8
18	729.3	727.0	-2.3
19	753.3	738.3	-15.0
20	766.3	766.6	+0.3
21	784.1	805.6	+21.5
22	829.7	851.5	+21.8
23	880.9	900.8	+19.8
24	906.3	908.9	+2.6
25	951.1	943.1	-8.1
26	977.9	962.8	-15.0
27	995.1	1004.0	+8.8
28	996.9	1005.8	+8.9
29	1007.4	1027.4	+20.0
30	1062.4	1039.6	-22.8
31	1159.3	1131.0	-28.3
32	1161.4	1166.6	+5.1
33	1246.7	1222.5	-24.2
34	1257.7	1264.2	+6.5
35	1306.8	1301.1	-5.7
36	1336.3	1337.9	+1.6
37	1363.6	1384.4	+20.8
38	1418.2	1427.6	+9.3
39	1444.7	1460.9	+16.3
40	1499.3	1501.3	+2.0
41	1524.4	1528.7	+4.3
42	1532.3	1561.2	+29.0
43	1597.3	1623.4	+26.1
44	1645.8	1685.2	+39.4
45	1657.6	1690.4	+32.8
46	2218.8	2260.9	+42.1
47	3152.7	3197.7	+44.9
48	3155.1	3200.6	+45.6
49	3162.5	3207.6	+45.1
50	3180.3	3224.3	+44.0
51	3189.1	3232.6	+43.5
52	3247.7	3288.9	+41.2
53	3249.2	3290.5	+41.3
54	3495.0	3529.3	+34.4

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-25, ubuntu-32gb-hel1-21
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 1 cm⁻¹; wb97x max |Δω| 3 cm⁻¹.

Provenance

Releases: layerB_interim_2026-09-25
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-21, 2026-09-25 13:03:26 → 2026-09-25 13:46:14, 2567 s, peak 3.81 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest