naphthalene+CH3+NH2 C11H11N
B_d8161c5fd7 · SMILES Cc1ccc2cc(N)ccc2c1 · InChIKey GSUBEKBKJCYWBJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
63 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 | 84.3 | 57.2 | -27.1 |
| 2 | 98.2 | 98.4 | +0.2 |
| 3 | 183.1 | 188.8 | +5.8 |
| 4 | 211.2 | 219.9 | +8.7 |
| 5 | 227.5 | 233.2 | +5.7 |
| 6 | 291.9 | 317.0 | +25.1 |
| 7 | 337.3 | 343.0 | +5.7 |
| 8 | 357.4 | 369.5 | +12.1 |
| 9 | 407.8 | 421.2 | +13.5 |
| 10 | 418.6 | 422.1 | +3.6 |
| 11 | 454.1 | 461.7 | +7.6 |
| 12 | 486.3 | 496.9 | +10.6 |
| 13 | 537.3 | 541.8 | +4.6 |
| 14 | 553.7 | 562.1 | +8.4 |
| 15 | 591.6 | 596.7 | +5.1 |
| 16 | 630.8 | 642.7 | +11.9 |
| 17 | 672.4 | 684.3 | +11.9 |
| 18 | 696.6 | 700.9 | +4.3 |
| 19 | 767.6 | 780.3 | +12.8 |
| 20 | 772.9 | 785.2 | +12.2 |
| 21 | 811.6 | 826.2 | +14.6 |
| 22 | 820.8 | 835.9 | +15.1 |
| 23 | 853.9 | 864.0 | +10.1 |
| 24 | 866.3 | 889.2 | +22.9 |
| 25 | 899.2 | 920.9 | +21.8 |
| 26 | 946.7 | 955.0 | +8.3 |
| 27 | 950.5 | 983.0 | +32.5 |
| 28 | 962.4 | 992.7 | +30.3 |
| 29 | 984.3 | 995.3 | +11.0 |
| 30 | 1035.3 | 1038.1 | +2.8 |
| 31 | 1076.5 | 1083.8 | +7.3 |
| 32 | 1127.7 | 1136.0 | +8.3 |
| 33 | 1164.8 | 1164.6 | -0.3 |
| 34 | 1187.4 | 1192.5 | +5.1 |
| 35 | 1206.1 | 1199.3 | -6.8 |
| 36 | 1219.7 | 1225.3 | +5.5 |
| 37 | 1276.2 | 1276.5 | +0.3 |
| 38 | 1301.1 | 1310.2 | +9.1 |
| 39 | 1325.9 | 1330.9 | +5.0 |
| 40 | 1394.6 | 1402.1 | +7.5 |
| 41 | 1422.7 | 1424.3 | +1.6 |
| 42 | 1433.4 | 1430.9 | -2.5 |
| 43 | 1443.3 | 1454.3 | +10.9 |
| 44 | 1471.8 | 1489.1 | +17.4 |
| 45 | 1513.5 | 1516.7 | +3.2 |
| 46 | 1525.0 | 1531.7 | +6.6 |
| 47 | 1538.9 | 1559.1 | +20.2 |
| 48 | 1565.4 | 1593.5 | +28.1 |
| 49 | 1626.6 | 1658.4 | +31.8 |
| 50 | 1672.2 | 1696.6 | +24.4 |
| 51 | 1689.6 | 1716.4 | +26.7 |
| 52 | 1699.3 | 1741.3 | +42.0 |
| 53 | 3035.9 | 3071.8 | +35.9 |
| 54 | 3084.5 | 3135.8 | +51.3 |
| 55 | 3121.8 | 3169.1 | +47.4 |
| 56 | 3165.3 | 3210.6 | +45.3 |
| 57 | 3165.9 | 3211.3 | +45.4 |
| 58 | 3168.1 | 3212.1 | +44.0 |
| 59 | 3170.8 | 3214.9 | +44.1 |
| 60 | 3186.8 | 3230.9 | +44.1 |
| 61 | 3189.8 | 3233.6 | +43.9 |
| 62 | 3543.9 | 3592.6 | +48.7 |
| 63 | 3642.2 | 3692.2 | +50.0 |
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, 2026-10-07 15:40:42 → 2026-10-07 16:41:37, 3655 s, peak 3.8 GB, deck 9e27bf8e9348
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest