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
MP3=FULL/aug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 288 | 88 | 0.695 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 834 | 262 | 0.685 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3500 | 450 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2715 | 915 | 0.663 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 45 | -16 | 1.361 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 729 | -2350 | 4.226 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2736 | 552 | 0.798 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4131 | 443 | 0.893 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 372 | 115 | 0.690 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1878 | 508 | 0.729 | |
CN | Cyano radical | 1 | Σ | 2042 | 2733 | 691 | 0.747 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2455 | 614 | 0.750 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 784 | 413 | 0.474 |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3778 | 462 | 0.878 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 308 | 118 | 0.616 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 59 | -343 | 6.832 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2731 | 536 | 0.804 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2889 | 1039 | 0.640 | |
O3 | Ozone | 3 | B2 | 1042 | 1700 | 657 | 0.613 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2507 | 631 | 0.748 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 450 | 170 | 0.622 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1639 | 435 | 0.735 | |
C3 | carbon trimer | 3 | Πu | 63 | 121 | 58 | 0.524 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 621 | 340 | 0.452 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1651 | -532 | 1.322 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2285 | 684 | 0.701 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3142 | 590 | 0.812 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 366 | -81 | 1.221 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 520 | 212 | 0.593 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 320 | -172 | 1.539 | |
H2OH2O | water dimer | 8 | A' | 103 | 151 | 48 | 0.683 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.668 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 419 | -121 | 1.288 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3148 | 940 | 0.701 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2424 | 803 | 0.669 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1269 | -258 | 1.203 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | -2974 | -3767 | -0.266 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 178 | 0.431 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.486 |
ONNO | NO dimer | 6 | B2 | 429 | 721 | 292 | 0.595 |