benzene+OCH3+CONH2+ C8H9NO2

P3c_170b47dadd · SMILES COc1ccccc1C(N)=O · InChIKey MNWSGMTUGXNYHJ-UHFFFAOYSA-N

Cheap level done

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	52.5	68.3	+15.8
2	94.1	99.0	+5.0
3	118.3	139.7	+21.4
4	152.1	164.0	+11.8
5	173.6	199.4	+25.8
6	225.0	233.9	+8.9
7	251.7	259.0	+7.3
8	312.7	298.5	-14.2
9	335.8	338.4	+2.6
10	407.2	428.8	+21.6
11	446.6	453.4	+6.7
12	475.5	474.5	-1.0
13	517.4	516.2	-1.2
14	558.5	571.0	+12.6
15	597.2	600.3	+3.0
16	608.2	615.3	+7.1
17	723.3	731.6	+8.3
18	736.1	741.1	+5.0
19	753.4	767.5	+14.1
20	787.7	803.4	+15.7
21	810.3	816.5	+6.2
22	876.9	885.8	+8.9
23	980.9	1001.5	+20.5
24	998.1	1017.3	+19.2
25	1015.7	1040.3	+24.5
26	1032.8	1043.1	+10.3
27	1096.9	1108.4	+11.5
28	1113.2	1128.9	+15.8
29	1161.3	1172.7	+11.4
30	1177.0	1173.5	-3.5
31	1203.0	1208.6	+5.6
32	1211.8	1217.0	+5.1
33	1280.9	1275.7	-5.3
34	1373.6	1376.1	+2.5
35	1377.8	1390.0	+12.2
36	1422.1	1431.7	+9.5
37	1470.9	1485.0	+14.1
38	1502.0	1514.0	+12.0
39	1509.4	1525.3	+15.9
40	1518.1	1529.3	+11.2
41	1527.6	1546.0	+18.4
42	1549.2	1566.3	+17.2
43	1607.2	1635.6	+28.4
44	1643.7	1662.3	+18.6
45	1722.5	1769.5	+47.0
46	3081.9	3115.2	+33.3
47	3170.6	3215.9	+45.3
48	3220.2	3261.1	+41.0
49	3220.6	3261.7	+41.0
50	3226.6	3267.1	+40.5
51	3236.6	3276.6	+40.0
52	3250.3	3292.0	+41.8
53	3567.5	3610.2	+42.8
54	3691.5	3735.3	+43.7

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): cations of finished parents (layer P3c)
Run: ubuntu-32gb-hel1-2, 2026-10-10 06:54:21 → 2026-10-10 08:17:35, 4993 s, peak 3.19 GB, deck 37f37863836d
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest