phenanthrene+CONH2+ C15H11NO

P3c_09d0b3be91 · SMILES NC(=O)c1cccc2ccc3ccccc3c12 · InChIKey UEUACIVGVQMCNP-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)

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	24.7	58.1	+33.5
2	59.2	80.0	+20.9
3	95.5	107.9	+12.4
4	132.7	145.2	+12.6
5	151.6	162.1	+10.5
6	209.6	221.7	+12.1
7	221.1	231.8	+10.7
8	262.5	271.2	+8.7
9	301.5	312.5	+11.0
10	337.3	348.6	+11.3
11	366.5	403.2	+36.6
12	400.6	405.4	+4.8
13	416.5	421.0	+4.5
14	447.8	459.2	+11.5
15	467.5	474.5	+7.0
16	492.1	491.8	-0.3
17	502.7	503.6	+0.9
18	542.7	553.4	+10.6
19	550.2	557.7	+7.5
20	587.4	597.6	+10.2
21	602.4	624.2	+21.9
22	641.0	649.0	+8.0
23	661.0	670.0	+9.0
24	708.4	718.8	+10.4
25	725.2	730.6	+5.5
26	767.9	775.8	+7.9
27	773.5	787.0	+13.5
28	780.0	790.7	+10.7
29	785.4	800.6	+15.2
30	817.2	829.1	+11.9
31	853.6	857.4	+3.8
32	867.2	885.1	+17.9
33	913.8	929.6	+15.8
34	952.0	971.3	+19.3
35	972.0	978.3	+6.3
36	985.2	1007.0	+21.8
37	998.0	1010.4	+12.5
38	1003.4	1024.3	+20.9
39	1006.6	1032.6	+26.0
40	1021.0	1049.8	+28.7
41	1075.9	1086.2	+10.2
42	1097.6	1122.2	+24.6
43	1128.9	1137.8	+8.9
44	1145.4	1154.7	+9.3
45	1174.1	1160.3	-13.8
46	1178.1	1183.7	+5.6
47	1199.6	1196.2	-3.4
48	1225.7	1229.4	+3.8
49	1255.6	1250.9	-4.7
50	1259.9	1261.9	+2.0
51	1297.5	1292.1	-5.4
52	1334.8	1323.7	-11.0
53	1356.6	1347.5	-9.1
54	1380.7	1386.3	+5.6
55	1399.5	1421.5	+22.0
56	1434.3	1464.0	+29.7
57	1465.9	1476.4	+10.6
58	1476.4	1490.2	+13.8
59	1482.3	1496.3	+14.0
60	1548.7	1558.7	+10.0
61	1557.4	1586.9	+29.5
62	1567.1	1591.4	+24.3
63	1594.0	1609.3	+15.3
64	1606.8	1623.5	+16.7
65	1639.1	1668.0	+28.9
66	1646.9	1684.5	+37.7
67	1762.8	1813.0	+50.1
68	3207.4	3249.3	+41.9
69	3210.1	3251.1	+41.0
70	3210.9	3251.2	+40.3
71	3214.0	3254.6	+40.6
72	3218.0	3258.7	+40.7
73	3221.4	3262.0	+40.7
74	3235.7	3275.6	+39.9
75	3236.2	3275.7	+39.5
76	3270.8	3313.2	+42.4
77	3570.0	3615.3	+45.3
78	3696.2	3742.3	+46.1

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-09, 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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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 2 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: pool 3, chosen by rule (decision 54): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-08 19:17:08 → 2026-10-09 00:24:25, 18436 s, peak 6.71 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest