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/cc-pVTZ
Calculated values were scaled by 0.9447.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 288 | 88 | 0.693 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2609 | 809 | 0.690 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.274 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 186 | -2774 | 15.892 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.265 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 646 | -800 | 2.237 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 739 | -705 | 1.953 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1425 | 699 | 0.509 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1431 | 801 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2980 | 2729 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2989 | 2787 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.276 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 732 | -2278 | 4.112 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 940 | -319 | 1.339 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3033 | 2270 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3057 | 2934 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.752 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 300 | -93 | 1.310 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.379 | |
C3H6O | Oxetane | 18 | B1 | 90 | 37 | -53 | 2.446 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -55 | -116 | -1.106 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 672 | -2406 | 4.579 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.336 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 225 | -225 | 2.004 | |
CN | Cyano radical | 1 | Σ | 2042 | 2558 | 515 | 0.799 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2299 | 458 | 0.801 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 747 | 376 | 0.497 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 470 | -137 | 1.291 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 399 | 165 | 0.587 |
HCCN | cyanomethylene | 5 | Π | 129 | -353 | -482 | -0.365 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 73 | -329 | 5.510 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3202 | 1411 | 0.559 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2757 | 907 | 0.671 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.015 | |
O3 | Ozone | 3 | B2 | 1042 | 1619 | 577 | 0.644 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2463 | 587 | 0.762 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 420 | 140 | 0.667 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1786 | 785 | 0.561 | |
C3 | carbon trimer | 3 | Πu | 63 | 91 | 27 | 0.699 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 987 | 376 | 0.619 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 579 | 298 | 0.485 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.399 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2159 | 558 | 0.741 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.336 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 303 | -189 | 1.622 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 260 | -115 | 1.442 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2272 | 651 | 0.714 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -302 | 1.615 | |
ONNO | NO dimer | 3 | A1 | 135 | 284 | 150 | 0.473 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.509 |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 239 | 0.642 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 605 | 199 | 0.671 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 586 | 206 | 0.649 |