naphthalene+CONH2+ C11H9NO
P3c_11d1915b38 · SMILES NC(=O)c1ccc2ccccc2c1 · InChIKey JVXXKQIRGQDWOJ-UHFFFAOYSA-N
Cheap level done
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
60 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 | 49.9 | 90.8 | +40.9 |
| 2 | 82.2 | 98.0 | +15.8 |
| 3 | 154.3 | 164.0 | +9.8 |
| 4 | 176.7 | 184.1 | +7.4 |
| 5 | 223.3 | 238.4 | +15.2 |
| 6 | 314.4 | 315.9 | +1.6 |
| 7 | 347.6 | 356.2 | +8.6 |
| 8 | 378.2 | 388.4 | +10.1 |
| 9 | 402.4 | 422.0 | +19.6 |
| 10 | 421.6 | 427.0 | +5.4 |
| 11 | 439.2 | 456.0 | +16.7 |
| 12 | 485.4 | 474.3 | -11.1 |
| 13 | 504.1 | 510.7 | +6.6 |
| 14 | 542.4 | 556.8 | +14.3 |
| 15 | 579.4 | 583.2 | +3.8 |
| 16 | 607.0 | 608.8 | +1.8 |
| 17 | 620.0 | 626.0 | +6.0 |
| 18 | 692.9 | 702.5 | +9.6 |
| 19 | 731.1 | 741.5 | +10.4 |
| 20 | 753.1 | 762.8 | +9.7 |
| 21 | 767.2 | 779.9 | +12.7 |
| 22 | 783.6 | 791.5 | +7.9 |
| 23 | 863.7 | 875.6 | +12.0 |
| 24 | 880.0 | 887.2 | +7.1 |
| 25 | 905.7 | 918.6 | +12.9 |
| 26 | 947.4 | 958.7 | +11.3 |
| 27 | 957.3 | 963.4 | +6.1 |
| 28 | 988.6 | 1007.8 | +19.1 |
| 29 | 1010.8 | 1026.5 | +15.7 |
| 30 | 1025.0 | 1053.2 | +28.2 |
| 31 | 1060.1 | 1066.9 | +6.8 |
| 32 | 1100.2 | 1113.8 | +13.6 |
| 33 | 1116.5 | 1124.5 | +8.0 |
| 34 | 1140.3 | 1145.7 | +5.4 |
| 35 | 1144.5 | 1150.9 | +6.4 |
| 36 | 1206.3 | 1206.9 | +0.6 |
| 37 | 1249.0 | 1233.8 | -15.2 |
| 38 | 1263.2 | 1246.6 | -16.7 |
| 39 | 1313.0 | 1320.7 | +7.7 |
| 40 | 1370.4 | 1380.1 | +9.6 |
| 41 | 1379.3 | 1403.7 | +24.3 |
| 42 | 1422.7 | 1421.5 | -1.1 |
| 43 | 1432.8 | 1442.3 | +9.5 |
| 44 | 1466.2 | 1470.2 | +4.0 |
| 45 | 1504.2 | 1482.5 | -21.7 |
| 46 | 1519.7 | 1530.8 | +11.1 |
| 47 | 1557.2 | 1574.4 | +17.2 |
| 48 | 1583.6 | 1602.9 | +19.3 |
| 49 | 1632.1 | 1667.1 | +35.0 |
| 50 | 1653.1 | 1671.2 | +18.1 |
| 51 | 1794.5 | 1837.2 | +42.7 |
| 52 | 3208.8 | 3250.7 | +42.0 |
| 53 | 3211.7 | 3251.2 | +39.5 |
| 54 | 3213.1 | 3253.6 | +40.5 |
| 55 | 3214.9 | 3254.2 | +39.3 |
| 56 | 3228.7 | 3268.0 | +39.3 |
| 57 | 3238.7 | 3278.1 | +39.3 |
| 58 | 3239.3 | 3279.8 | +40.5 |
| 59 | 3570.4 | 3615.9 | +45.5 |
| 60 | 3686.4 | 3733.5 | +47.1 |
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, 2026-10-09 17:30:31 → 2026-10-09 19:31:17, 7245 s, peak 3.96 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest