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
CCSD(T)=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9637.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CHONH2 | formamide | 12 | torsion | A" | 289 | 90 | -199 | 3.205 |
CH2CCH2 | allene | 1 | A1 | 3015 | 1051 | -1964 | 2.869 | |
CH2CCH2 | allene | 8 | E | 3086 | 1440 | -1646 | 2.144 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -84 | -308 | -2.684 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 317 | -133 | 1.421 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 274 | -76 | 1.276 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 470 | -137 | 1.292 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 405 | 171 | 0.577 |
HCCN | cyanomethylene | 5 | Π | 129 | -332 | -461 | -0.388 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 74 | -328 | 5.400 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 663 | -1128 | 2.700 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1988 | 670 | 0.663 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -165 | -915 | -4.544 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2050 | 432 | 0.789 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 632 | -472 | 1.748 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.696 | |
C3 | carbon trimer | 3 | Πu | 63 | 102 | 38 | 0.623 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 566 | 285 | 0.497 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1574 | -609 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2178 | 577 | 0.735 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2965 | 413 | 0.861 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 250 | -77 | 1.310 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 347 | -100 | 1.290 | |
H2OH2O | water dimer | 8 | A' | 103 | 148 | 45 | 0.697 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.671 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -113 | 1.429 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2993 | 785 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2190 | 569 | 0.740 | |
HCNH+ | N-protonated HCN | 1 | Σ | 3483 | -7800 | -11283 | -0.446 | |
HCNH+ | N-protonated HCN | 2 | Σ | 3188 | -18412 | -21600 | -0.173 | |
HCNH+ | N-protonated HCN | 3 | Σ | 2156 | -29286 | -31442 | -0.074 | |
HCNH+ | N-protonated HCN | 4 | Π | 802 | -23541 | -24343 | -0.034 | |
HCNH+ | N-protonated HCN | 5 | Π | 646 | -18711 | -19357 | -0.035 | |
ONNO | NO dimer | 3 | A1 | 135 | 247 | 112 | 0.545 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 209 | 92 | 0.560 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 165 | 65 | 0.604 |