naphthalene+NH2+OCH3 C11H11NO
B_6e1304dc66 · SMILES COc1cccc2cccc(N)c12 · InChIKey CRSQEEBKGDCJEC-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
66 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 | 62.7 | 82.8 | +20.1 |
| 2 | 117.2 | 128.2 | +11.0 |
| 3 | 156.4 | 156.3 | -0.1 |
| 4 | 163.8 | 172.2 | +8.4 |
| 5 | 194.7 | 204.0 | +9.3 |
| 6 | 253.6 | 260.3 | +6.7 |
| 7 | 318.5 | 326.6 | +8.1 |
| 8 | 338.9 | 345.3 | +6.4 |
| 9 | 372.9 | 380.0 | +7.1 |
| 10 | 452.5 | 470.9 | +18.3 |
| 11 | 473.7 | 480.1 | +6.4 |
| 12 | 478.2 | 482.7 | +4.5 |
| 13 | 484.2 | 494.9 | +10.7 |
| 14 | 531.0 | 542.3 | +11.3 |
| 15 | 543.0 | 550.8 | +7.8 |
| 16 | 560.3 | 565.3 | +5.0 |
| 17 | 630.9 | 641.5 | +10.6 |
| 18 | 642.6 | 652.1 | +9.5 |
| 19 | 675.2 | 684.0 | +8.8 |
| 20 | 682.6 | 695.4 | +12.8 |
| 21 | 768.6 | 779.8 | +11.2 |
| 22 | 773.3 | 787.5 | +14.2 |
| 23 | 794.9 | 799.5 | +4.6 |
| 24 | 826.1 | 833.5 | +7.4 |
| 25 | 833.1 | 853.2 | +20.1 |
| 26 | 858.2 | 881.0 | +22.8 |
| 27 | 900.6 | 924.6 | +23.9 |
| 28 | 956.4 | 987.5 | +31.1 |
| 29 | 970.0 | 1003.7 | +33.7 |
| 30 | 992.7 | 1008.5 | +15.9 |
| 31 | 1049.4 | 1057.9 | +8.5 |
| 32 | 1077.2 | 1089.2 | +12.0 |
| 33 | 1107.4 | 1117.1 | +9.7 |
| 34 | 1151.0 | 1155.3 | +4.3 |
| 35 | 1174.9 | 1166.0 | -8.9 |
| 36 | 1185.0 | 1187.0 | +2.0 |
| 37 | 1196.1 | 1197.6 | +1.5 |
| 38 | 1209.0 | 1212.8 | +3.8 |
| 39 | 1218.1 | 1219.4 | +1.3 |
| 40 | 1253.2 | 1253.4 | +0.1 |
| 41 | 1268.0 | 1274.0 | +6.0 |
| 42 | 1337.0 | 1335.6 | -1.4 |
| 43 | 1395.7 | 1388.9 | -6.7 |
| 44 | 1399.5 | 1404.7 | +5.2 |
| 45 | 1430.4 | 1446.5 | +16.1 |
| 46 | 1485.7 | 1491.7 | +6.1 |
| 47 | 1493.5 | 1501.5 | +7.9 |
| 48 | 1509.2 | 1522.5 | +13.2 |
| 49 | 1518.0 | 1525.5 | +7.5 |
| 50 | 1531.3 | 1536.4 | +5.1 |
| 51 | 1567.8 | 1596.2 | +28.4 |
| 52 | 1638.6 | 1669.4 | +30.9 |
| 53 | 1653.4 | 1678.1 | +24.7 |
| 54 | 1666.2 | 1689.8 | +23.7 |
| 55 | 1677.2 | 1717.8 | +40.6 |
| 56 | 3038.6 | 3073.5 | +34.9 |
| 57 | 3108.1 | 3155.4 | +47.3 |
| 58 | 3148.1 | 3192.7 | +44.7 |
| 59 | 3170.3 | 3214.4 | +44.0 |
| 60 | 3182.1 | 3226.1 | +44.0 |
| 61 | 3186.5 | 3230.0 | +43.5 |
| 62 | 3197.6 | 3241.2 | +43.6 |
| 63 | 3203.5 | 3246.8 | +43.3 |
| 64 | 3211.1 | 3254.3 | +43.2 |
| 65 | 3548.4 | 3598.5 | +50.1 |
| 66 | 3657.8 | 3708.6 | +50.8 |
Provenance
- Releases: none yet
- Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
- Run: ubuntu-32gb-hel1-2, 2026-10-06 16:39:25 → 2026-10-06 17:57:15, 4669 s, peak 4.48 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest