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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
TPSSh/cc-pVDZ
Calculated values were scaled by 0.9724.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 330 | 130 | 0.607 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 257 | -69 | 1.269 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 315 | -81 | 1.257 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 193 | -69 | 1.357 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.518 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.239 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.564 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.403 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3016 | 2745 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.698 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 286 | -107 | 1.376 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 232 | -57 | 1.245 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.686 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 52 | -23 | 1.436 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.375 | |
C3H6O | Oxetane | 18 | B1 | 90 | 23 | -67 | 3.910 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -212 | -436 | -1.056 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.660 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.321 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -218 | -668 | -2.062 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.382 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.271 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -270 | -642 | -1.375 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 426 | -180 | 1.423 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.527 |
HCCN | cyanomethylene | 5 | Π | 129 | -300 | -429 | -0.430 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -209 | -611 | -1.924 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1000 | -791 | 1.790 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 138 | -36 | 1.258 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 26 | -46 | 2.742 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.347 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 828 | -276 | 1.333 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 195 | -70 | 1.362 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 159 | 50 | 0.684 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 66 | -130 | 2.978 | |
C3 | carbon trimer | 3 | Πu | 63 | 105 | 42 | 0.603 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 572 | 291 | 0.491 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1578 | -605 | 1.384 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2183 | 582 | 0.733 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.240 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.279 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 545 | -240 | 1.440 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 190 | -369 | 2.947 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 381 | -281 | 1.738 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 357 | -90 | 1.251 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.315 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1036 | -373 | 1.360 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 285 | -207 | 1.728 | |
H2OH2O | water dimer | 7 | A' | 143 | 210 | 67 | 0.681 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.662 | |
H2OH2O | water dimer | 11 | A" | 108 | 189 | 81 | 0.573 | |
H2OH2O | water dimer | 12 | A" | 88 | 28 | -60 | 3.169 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 223 | -153 | 1.686 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 91 | 43 | 0.526 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.399 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2988 | 780 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2215 | 594 | 0.732 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 319 | -171 | 1.535 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -300 | 1.608 | |
ONNO | NO dimer | 2 | A1 | 239 | 408 | 169 | 0.586 | |
ONNO | NO dimer | 3 | A1 | 135 | 308 | 174 | 0.436 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 246 | 129 | 0.476 |
ONNO | NO dimer | 6 | B2 | 429 | 688 | 259 | 0.624 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 183 | -87 | 1.473 |