Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
QCISD(T)=FULL/aug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1815 | 1055 | 0.419 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 296 | -97 | 1.326 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1086 | -1929 | 2.776 | |
CH2CCH2 | allene | 8 | E | 3086 | 1490 | -1596 | 2.071 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -114 | -338 | -1.966 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 324 | -126 | 1.390 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 285 | -65 | 1.230 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 619 | -128 | 1.206 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 487 | -120 | 1.246 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.555 |
HCCN | cyanomethylene | 5 | Π | 129 | -349 | -478 | -0.369 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.629 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 62 | -340 | 6.524 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 669 | -363 | 1.543 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1054 | 407 | 0.614 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 513 | -394 | 1.769 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 926 | 434 | 0.531 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 428 | 148 | 0.655 | |
C3 | carbon trimer | 3 | Πu | 63 | 102 | 39 | 0.621 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 109 | -51 | 1.462 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 582 | 301 | 0.483 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1634 | -549 | 1.336 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2260 | 659 | 0.708 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3076 | 524 | 0.830 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 359 | -88 | 1.243 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 504 | 196 | 0.611 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.615 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.673 | |
H2OH2O | water dimer | 12 | A" | 88 | 134 | 46 | 0.655 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.319 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3104 | 896 | 0.711 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2266 | 645 | 0.715 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 506 | -286 | 1.566 | |
ONNO | NO dimer | 3 | A1 | 135 | 258 | 124 | 0.521 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 220 | 103 | 0.532 |
ONNO | NO dimer | 6 | B2 | 429 | 619 | 190 | 0.694 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 171 | 71 | 0.583 |