naphthalene C10H8
A_01f3186607 · SMILES c1ccc2ccccc2c1 · InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N
Anchored analytic check agrees
Infrared spectrum at the anchor level (CCSD(T)/cc-pVDZ + [MP2/cc-pVTZ − MP2/cc-pVDZ]; rung 4, anchored)
Band heights: not computed for this molecule yet (no dipole derivatives); positions only. Compared with the cheap Hessian (B3LYP, analytic): frequency rms 21.3 cm⁻¹.
Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)
48 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.
Both functionals are drawn in the anchor chart above; the table lists the values of the corpus.
| # | B3LYP (cm⁻¹) | ωB97X (cm⁻¹) | shift |
|---|---|---|---|
| 1 | 175.6 | 189.9 | +14.3 |
| 2 | 189.8 | 193.2 | +3.5 |
| 3 | 363.7 | 368.7 | +5.0 |
| 4 | 396.7 | 407.3 | +10.6 |
| 5 | 481.9 | 492.6 | +10.7 |
| 6 | 491.7 | 495.6 | +3.9 |
| 7 | 517.4 | 521.2 | +3.7 |
| 8 | 520.3 | 522.6 | +2.4 |
| 9 | 633.4 | 637.6 | +4.3 |
| 10 | 635.5 | 648.5 | +13.0 |
| 11 | 734.4 | 739.7 | +5.4 |
| 12 | 776.1 | 784.4 | +8.3 |
| 13 | 785.3 | 798.5 | +13.3 |
| 14 | 803.8 | 812.0 | +8.3 |
| 15 | 808.2 | 815.9 | +7.7 |
| 16 | 852.2 | 866.7 | +14.5 |
| 17 | 899.9 | 917.1 | +17.2 |
| 18 | 946.8 | 956.6 | +9.9 |
| 19 | 949.4 | 976.9 | +27.5 |
| 20 | 963.1 | 995.2 | +32.1 |
| 21 | 985.0 | 1014.5 | +29.5 |
| 22 | 993.6 | 1022.0 | +28.4 |
| 23 | 1045.1 | 1050.8 | +5.6 |
| 24 | 1055.8 | 1065.4 | +9.7 |
| 25 | 1157.2 | 1155.4 | -1.8 |
| 26 | 1181.2 | 1161.3 | -20.0 |
| 27 | 1184.2 | 1182.8 | -1.4 |
| 28 | 1194.0 | 1192.8 | -1.1 |
| 29 | 1243.9 | 1238.8 | -5.1 |
| 30 | 1277.7 | 1283.3 | +5.6 |
| 31 | 1297.0 | 1303.4 | +6.4 |
| 32 | 1409.9 | 1389.4 | -20.5 |
| 33 | 1417.2 | 1424.5 | +7.2 |
| 34 | 1431.1 | 1435.2 | +4.1 |
| 35 | 1505.6 | 1517.2 | +11.6 |
| 36 | 1509.6 | 1520.1 | +10.5 |
| 37 | 1567.3 | 1593.4 | +26.2 |
| 38 | 1630.4 | 1662.6 | +32.3 |
| 39 | 1658.8 | 1683.3 | +24.5 |
| 40 | 1688.1 | 1733.4 | +45.3 |
| 41 | 3174.7 | 3218.8 | +44.1 |
| 42 | 3176.7 | 3219.4 | +42.7 |
| 43 | 3178.3 | 3222.7 | +44.4 |
| 44 | 3182.1 | 3224.9 | +42.8 |
| 45 | 3193.5 | 3236.8 | +43.3 |
| 46 | 3194.7 | 3237.5 | +42.8 |
| 47 | 3206.8 | 3249.6 | +42.8 |
| 48 | 3208.1 | 3250.7 | +42.7 |
Second route
Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 0 cm⁻¹; wb97x max |Δω| 4 cm⁻¹.
Provenance
- Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
- Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
- Coupled-cluster anchor: CCSD(T)/cc-pVDZ + [MP2/cc-pVTZ − MP2/cc-pVDZ]
- Anchor spectrum: Hessian composite_full_naphthalene_2026-10-07.npz
- Run: Asus18, 2026-09-14 15:17:57 → 2026-09-14 16:14:58, 3420 s, peak 4.15 GB, deck 97ed2d67c66b
- Imaginary modes: B3LYP 0, ωB97X 0
- Source files: corpus factory · manifest