naphthalene+NO2+CF3+ C11H6F3NO2
P3c_134d596518 · SMILES O=[N+]([O-])c1ccc2ccc(C(F)(F)F)cc2c1 · InChIKey DMANBUASFRDGDX-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 | 25.9 | 59.7 | +33.9 |
| 2 | 40.4 | 84.5 | +44.1 |
| 3 | 71.5 | 114.9 | +43.4 |
| 4 | 98.5 | 122.6 | +24.1 |
| 5 | 113.9 | 123.8 | +9.9 |
| 6 | 191.9 | 201.1 | +9.2 |
| 7 | 203.0 | 215.0 | +12.0 |
| 8 | 242.3 | 260.4 | +18.1 |
| 9 | 262.5 | 265.9 | +3.4 |
| 10 | 334.6 | 343.3 | +8.8 |
| 11 | 338.9 | 343.6 | +4.7 |
| 12 | 347.9 | 350.4 | +2.5 |
| 13 | 414.1 | 422.2 | +8.1 |
| 14 | 427.5 | 432.6 | +5.1 |
| 15 | 432.0 | 434.0 | +2.1 |
| 16 | 491.9 | 500.0 | +8.1 |
| 17 | 537.5 | 545.8 | +8.3 |
| 18 | 538.9 | 548.5 | +9.6 |
| 19 | 571.1 | 569.0 | -2.1 |
| 20 | 589.4 | 591.1 | +1.7 |
| 21 | 604.0 | 604.8 | +0.8 |
| 22 | 636.6 | 637.5 | +0.9 |
| 23 | 652.9 | 663.2 | +10.2 |
| 24 | 724.8 | 736.6 | +11.8 |
| 25 | 734.5 | 748.6 | +14.1 |
| 26 | 750.3 | 756.5 | +6.2 |
| 27 | 786.3 | 793.5 | +7.2 |
| 28 | 830.3 | 844.9 | +14.6 |
| 29 | 849.6 | 860.8 | +11.3 |
| 30 | 894.5 | 907.7 | +13.2 |
| 31 | 916.9 | 931.1 | +14.2 |
| 32 | 947.1 | 955.5 | +8.4 |
| 33 | 964.5 | 973.0 | +8.5 |
| 34 | 967.7 | 981.4 | +13.6 |
| 35 | 998.1 | 1018.5 | +20.4 |
| 36 | 1011.4 | 1031.8 | +20.4 |
| 37 | 1092.8 | 1097.6 | +4.7 |
| 38 | 1106.9 | 1122.4 | +15.5 |
| 39 | 1138.5 | 1136.0 | -2.5 |
| 40 | 1151.6 | 1156.9 | +5.4 |
| 41 | 1224.8 | 1226.3 | +1.4 |
| 42 | 1239.6 | 1241.7 | +2.0 |
| 43 | 1252.8 | 1252.6 | -0.2 |
| 44 | 1256.5 | 1271.9 | +15.3 |
| 45 | 1304.0 | 1312.5 | +8.6 |
| 46 | 1316.8 | 1331.1 | +14.3 |
| 47 | 1370.6 | 1380.1 | +9.5 |
| 48 | 1379.3 | 1413.3 | +34.0 |
| 49 | 1420.5 | 1425.5 | +5.0 |
| 50 | 1430.0 | 1437.6 | +7.6 |
| 51 | 1440.3 | 1450.2 | +9.9 |
| 52 | 1508.3 | 1504.1 | -4.2 |
| 53 | 1530.6 | 1522.9 | -7.7 |
| 54 | 1562.0 | 1584.1 | +22.0 |
| 55 | 1591.4 | 1610.6 | +19.2 |
| 56 | 1632.3 | 1666.4 | +34.1 |
| 57 | 1678.9 | 1714.9 | +36.1 |
| 58 | 3218.2 | 3257.8 | +39.5 |
| 59 | 3220.9 | 3259.7 | +38.8 |
| 60 | 3223.1 | 3263.1 | +40.0 |
| 61 | 3238.5 | 3278.8 | +40.3 |
| 62 | 3243.6 | 3283.3 | +39.7 |
| 63 | 3251.4 | 3291.1 | +39.6 |
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 19:31:17 → 2026-10-09 23:01:05, 12587 s, peak 5.22 GB, deck 37f37863836d
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest