fluoranthene+ethynyl C18H10

A2_515a84b67a · SMILES C#Cc1ccc2cccc3c2c1-c1ccccc1-3 · InChIKey LURONSHTPRPFJZ-UHFFFAOYSA-N

Cheap level done

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

78 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	71.9	85.2	+13.3
2	106.9	120.0	+13.1
3	118.5	126.0	+7.5
4	124.0	139.0	+15.1
5	202.8	219.2	+16.4
6	216.8	227.5	+10.6
7	269.1	280.7	+11.6
8	302.3	308.5	+6.2
9	334.6	341.3	+6.7
10	418.8	425.8	+7.0
11	427.5	440.6	+13.0
12	443.0	452.5	+9.4
13	446.3	459.2	+12.9
14	464.1	466.3	+2.2
15	490.8	496.3	+5.5
16	542.7	566.5	+23.8
17	561.5	570.0	+8.5
18	565.9	591.5	+25.6
19	582.6	599.4	+16.8
20	591.7	629.1	+37.3
21	624.9	643.7	+18.8
22	635.7	644.8	+9.1
23	641.3	665.4	+24.1
24	679.3	685.7	+6.5
25	687.0	706.2	+19.2
26	701.4	706.6	+5.2
27	762.8	776.0	+13.2
28	771.6	785.1	+13.6
29	778.6	785.5	+7.0
30	799.6	815.0	+15.4
31	818.2	839.4	+21.2
32	849.6	870.4	+20.8
33	892.7	916.5	+23.8
34	910.4	920.1	+9.6
35	917.5	946.0	+28.5
36	939.9	947.9	+8.0
37	942.7	975.6	+32.8
38	957.1	996.9	+39.8
39	973.3	1008.7	+35.4
40	982.4	1011.4	+29.0
41	1004.6	1016.1	+11.5
42	1054.4	1062.1	+7.7
43	1063.7	1070.0	+6.4
44	1119.0	1125.6	+6.5
45	1132.5	1141.5	+9.0
46	1176.1	1169.7	-6.5
47	1193.4	1185.7	-7.7
48	1200.6	1194.7	-5.9
49	1227.7	1223.5	-4.2
50	1229.0	1246.8	+17.8
51	1259.0	1268.2	+9.1
52	1293.0	1296.3	+3.3
53	1323.5	1321.8	-1.7
54	1340.4	1337.5	-2.9
55	1399.9	1401.4	+1.5
56	1416.5	1417.7	+1.2
57	1457.4	1464.6	+7.2
58	1461.2	1472.7	+11.5
59	1475.0	1492.6	+17.6
60	1503.3	1518.0	+14.8
61	1517.5	1541.2	+23.7
62	1536.4	1564.1	+27.7
63	1630.9	1662.6	+31.7
64	1634.9	1674.0	+39.1
65	1658.7	1692.3	+33.5
66	1661.3	1706.5	+45.2
67	1669.2	1714.0	+44.7
68	2213.9	2255.7	+41.8
69	3181.1	3224.6	+43.5
70	3181.7	3224.7	+43.0
71	3187.2	3230.2	+43.0
72	3190.7	3234.1	+43.4
73	3191.9	3234.7	+42.8
74	3205.2	3247.8	+42.6
75	3206.0	3248.4	+42.5
76	3212.7	3255.4	+42.7
77	3222.4	3263.8	+41.4
78	3492.9	3527.3	+34.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-02, 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: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: ubuntu-32gb-hel1-2, 2026-10-02 13:01:14 → 2026-10-02 16:05:02, 11027 s, peak 7.15 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest