aza-fluoranthene-1+OCH3 C16H11NO

P3_4063c67d28 · SMILES COc1cc2c(cn1)-c1cccc3cccc-2c13 · InChIKey LTXVWWTXJMEYCP-UHFFFAOYSA-N

Cheap level done

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

81 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	60.5	81.0	+20.4
2	107.1	131.2	+24.2
3	129.6	150.9	+21.3
4	147.9	158.5	+10.6
5	172.3	185.8	+13.4
6	177.9	227.3	+49.4
7	228.2	255.3	+27.1
8	256.9	268.7	+11.7
9	269.3	277.1	+7.8
10	309.0	312.0	+3.1
11	365.1	371.9	+6.8
12	430.7	435.7	+5.0
13	439.8	448.9	+9.1
14	472.0	482.3	+10.3
15	485.4	492.7	+7.2
16	490.2	497.3	+7.1
17	528.1	532.5	+4.4
18	568.9	574.4	+5.5
19	591.5	593.3	+1.7
20	621.7	635.0	+13.2
21	632.8	639.1	+6.3
22	641.4	651.6	+10.2
23	688.7	695.0	+6.4
24	706.8	722.0	+15.2
25	749.5	756.3	+6.9
26	758.1	771.9	+13.8
27	791.5	804.6	+13.0
28	798.2	810.5	+12.4
29	814.6	820.9	+6.3
30	846.0	861.4	+15.5
31	871.9	881.2	+9.2
32	879.2	897.2	+18.0
33	911.7	934.5	+22.8
34	924.0	942.2	+18.2
35	932.9	955.6	+22.8
36	939.0	964.2	+25.3
37	968.0	1001.6	+33.6
38	979.0	1002.4	+23.4
39	993.0	1011.6	+18.6
40	1045.4	1050.5	+5.1
41	1066.8	1081.5	+14.6
42	1072.2	1083.3	+11.2
43	1128.6	1138.8	+10.2
44	1145.9	1154.8	+8.9
45	1184.0	1167.5	-16.5
46	1188.7	1198.5	+9.8
47	1203.2	1211.2	+8.1
48	1218.4	1221.1	+2.7
49	1244.9	1239.8	-5.1
50	1254.8	1256.0	+1.1
51	1264.2	1273.1	+8.8
52	1302.0	1295.5	-6.5
53	1326.9	1333.0	+6.1
54	1363.1	1373.0	+9.9
55	1408.0	1400.4	-7.6
56	1412.7	1421.5	+8.8
57	1424.7	1448.6	+23.9
58	1455.5	1465.0	+9.5
59	1468.1	1474.9	+6.8
60	1492.1	1505.5	+13.4
61	1505.1	1523.9	+18.8
62	1509.0	1526.3	+17.3
63	1521.5	1538.1	+16.5
64	1528.0	1545.1	+17.0
65	1537.9	1567.6	+29.8
66	1611.7	1645.0	+33.4
67	1653.1	1683.2	+30.1
68	1658.9	1698.5	+39.6
69	1670.3	1715.9	+45.6
70	1675.6	1717.5	+42.0
71	3062.2	3095.9	+33.6
72	3131.9	3179.0	+47.0
73	3166.0	3209.9	+43.9
74	3170.1	3214.7	+44.5
75	3181.7	3224.8	+43.1
76	3182.3	3225.3	+43.0
77	3192.3	3235.4	+43.1
78	3192.8	3235.6	+42.8
79	3204.7	3247.9	+43.2
80	3206.1	3248.7	+42.6
81	3218.4	3262.0	+43.6

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-12, 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, 2026-10-12 06:51:06 → 2026-10-12 09:43:33, 10346 s, peak 7.06 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest