anthracene+NO2 C14H9NO2
A2_20e59f3897 · SMILES O=[N+]([O-])c1c2ccccc2cc2ccccc12 · InChIKey LSIKFJXEYJIZNB-UHFFFAOYSA-N
Cheap level done imaginary mode confirmedanalytic check agrees
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
72 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 | -76.4 | 69.9 | +146.3 |
| 2 | 76.6 | 89.0 | +12.4 |
| 3 | 101.5 | 121.2 | +19.7 |
| 4 | 116.7 | 123.9 | +7.2 |
| 5 | 144.4 | 151.9 | +7.5 |
| 6 | 213.4 | 215.0 | +1.6 |
| 7 | 233.8 | 248.2 | +14.4 |
| 8 | 249.3 | 261.4 | +12.1 |
| 9 | 355.0 | 366.8 | +11.8 |
| 10 | 362.6 | 369.0 | +6.4 |
| 11 | 407.6 | 411.0 | +3.3 |
| 12 | 411.2 | 416.8 | +5.6 |
| 13 | 450.9 | 457.3 | +6.3 |
| 14 | 478.2 | 482.4 | +4.2 |
| 15 | 502.1 | 513.1 | +11.1 |
| 16 | 535.6 | 544.1 | +8.5 |
| 17 | 568.1 | 580.5 | +12.4 |
| 18 | 613.6 | 614.7 | +1.2 |
| 19 | 652.5 | 656.5 | +4.0 |
| 20 | 660.6 | 675.9 | +15.3 |
| 21 | 681.0 | 687.1 | +6.1 |
| 22 | 726.7 | 750.5 | +23.9 |
| 23 | 748.1 | 753.2 | +5.1 |
| 24 | 749.6 | 761.5 | +11.9 |
| 25 | 766.8 | 773.4 | +6.5 |
| 26 | 785.5 | 797.3 | +11.8 |
| 27 | 785.9 | 798.4 | +12.5 |
| 28 | 850.1 | 860.9 | +10.8 |
| 29 | 860.0 | 871.3 | +11.3 |
| 30 | 879.0 | 886.4 | +7.4 |
| 31 | 885.5 | 887.8 | +2.3 |
| 32 | 906.1 | 928.7 | +22.6 |
| 33 | 953.6 | 956.7 | +3.1 |
| 34 | 955.0 | 984.7 | +29.7 |
| 35 | 958.8 | 988.6 | +29.8 |
| 36 | 990.9 | 1019.2 | +28.4 |
| 37 | 992.2 | 1020.4 | +28.2 |
| 38 | 1007.6 | 1026.7 | +19.0 |
| 39 | 1046.2 | 1055.9 | +9.7 |
| 40 | 1048.4 | 1057.3 | +8.9 |
| 41 | 1140.0 | 1146.8 | +6.9 |
| 42 | 1186.8 | 1152.4 | -34.4 |
| 43 | 1190.7 | 1191.5 | +0.9 |
| 44 | 1210.4 | 1208.5 | -2.0 |
| 45 | 1220.4 | 1217.8 | -2.6 |
| 46 | 1269.0 | 1266.6 | -2.4 |
| 47 | 1308.5 | 1317.6 | +9.1 |
| 48 | 1312.6 | 1322.1 | +9.5 |
| 49 | 1359.3 | 1343.1 | -16.1 |
| 50 | 1384.1 | 1375.9 | -8.2 |
| 51 | 1421.3 | 1435.3 | +14.1 |
| 52 | 1431.4 | 1436.3 | +4.9 |
| 53 | 1434.9 | 1460.5 | +25.5 |
| 54 | 1445.6 | 1484.9 | +39.3 |
| 55 | 1500.7 | 1507.9 | +7.2 |
| 56 | 1501.3 | 1518.6 | +17.3 |
| 57 | 1537.9 | 1558.8 | +21.0 |
| 58 | 1592.8 | 1625.0 | +32.1 |
| 59 | 1608.5 | 1641.1 | +32.5 |
| 60 | 1637.5 | 1663.2 | +25.7 |
| 61 | 1644.5 | 1672.4 | +27.9 |
| 62 | 1681.7 | 1723.3 | +41.6 |
| 63 | 1689.8 | 1732.3 | +42.5 |
| 64 | 3182.1 | 3227.0 | +44.9 |
| 65 | 3186.1 | 3229.2 | +43.1 |
| 66 | 3187.2 | 3229.7 | +42.4 |
| 67 | 3196.8 | 3239.4 | +42.6 |
| 68 | 3197.2 | 3239.7 | +42.5 |
| 69 | 3208.9 | 3251.5 | +42.6 |
| 70 | 3209.3 | 3251.8 | +42.5 |
| 71 | 3218.3 | 3260.8 | +42.5 |
| 72 | 3218.9 | 3261.4 | +42.4 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: none yet
- Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
- Run: ubuntu-32gb-hel1-11, 2026-09-21 20:48:48 → 2026-09-21 22:45:45, 7017 s, peak 6.64 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 1, ωB97X 0
- Source files: corpus factory · manifest