aza-fluoranthene-3+ethynyl C17H9N

P3_12f8e0f146 · SMILES C#Cc1ccc2ccnc3c2c1-c1ccccc1-3 · InChIKey JLUQAVVKRBWRTF-UHFFFAOYSA-N

Cheap level done

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

75 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	73.8	90.6	+16.8
2	102.1	112.6	+10.5
3	104.6	123.6	+19.0
4	127.8	140.2	+12.4
5	205.6	223.7	+18.1
6	217.8	229.0	+11.2
7	269.9	283.9	+14.0
8	300.8	306.9	+6.1
9	336.6	342.5	+5.8
10	415.1	424.2	+9.1
11	425.6	439.6	+14.0
12	443.5	450.6	+7.1
13	451.5	464.1	+12.5
14	462.5	468.2	+5.6
15	493.6	497.9	+4.4
16	550.3	568.2	+17.9
17	565.8	577.3	+11.6
18	569.6	588.7	+19.2
19	581.0	598.8	+17.8
20	593.5	651.7	+58.2
21	629.9	655.1	+25.2
22	645.3	658.9	+13.6
23	653.3	686.3	+33.0
24	683.6	689.2	+5.6
25	699.8	714.6	+14.8
26	709.5	719.7	+10.2
27	770.1	783.4	+13.2
28	792.0	795.9	+4.0
29	796.2	809.6	+13.4
30	813.0	828.9	+16.0
31	828.2	846.5	+18.3
32	864.5	883.4	+18.9
33	903.1	923.1	+20.0
34	924.4	932.5	+8.1
35	940.5	949.1	+8.7
36	954.8	984.3	+29.4
37	965.7	1002.0	+36.3
38	974.8	1009.4	+34.6
39	989.5	1015.3	+25.9
40	1008.6	1021.6	+13.0
41	1050.2	1056.1	+5.9
42	1090.3	1099.7	+9.4
43	1118.0	1123.2	+5.2
44	1140.0	1149.0	+9.0
45	1177.7	1163.0	-14.7
46	1192.8	1184.1	-8.7
47	1201.8	1194.7	-7.1
48	1225.2	1239.4	+14.2
49	1257.4	1264.5	+7.0
50	1286.7	1297.5	+10.8
51	1324.3	1316.0	-8.4
52	1327.8	1328.0	+0.2
53	1384.8	1387.0	+2.2
54	1407.6	1419.5	+11.9
55	1433.0	1463.8	+30.7
56	1460.3	1468.2	+7.9
57	1463.2	1473.0	+9.8
58	1498.6	1511.8	+13.2
59	1512.5	1532.9	+20.5
60	1529.5	1555.0	+25.5
61	1626.9	1665.2	+38.2
62	1640.3	1670.6	+30.3
63	1651.2	1692.9	+41.7
64	1662.7	1704.5	+41.8
65	1672.5	1715.4	+42.9
66	2216.3	2256.3	+40.0
67	3183.6	3227.2	+43.6
68	3186.4	3229.4	+43.0
69	3193.1	3235.8	+42.7
70	3200.6	3243.2	+42.6
71	3205.3	3248.4	+43.1
72	3212.4	3255.5	+43.1
73	3213.2	3255.6	+42.4
74	3222.6	3264.1	+41.5
75	3491.4	3525.9	+34.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-10, 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: pool 3, chosen by rule (decision 54): aza four-rings and five-ring systems (layer P3)
Run: ubuntu-32gb-hel1-2, 2026-10-10 09:23:43 → 2026-10-10 12:06:27, 9763 s, peak 6.85 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest