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
B2PLYP=FULL/6-31G*
Calculated values were scaled by 0.9484.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 329 | 129 | 0.608 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -327 | -411 | -0.257 |
C2H2 | Acetylene | 4 | Πg | 612 | 468 | -144 | 1.308 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -64 | -353 | -4.504 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.415 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.532 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2988 | 2717 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.708 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 291 | -102 | 1.351 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.272 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
C3H6O | Oxetane | 18 | B1 | 90 | -15 | -104 | -6.169 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 118 | 57 | 0.516 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -170 | -394 | -1.318 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.608 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.311 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.345 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -181 | -631 | -2.489 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 252 | -85 | 1.339 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 154 | -42 | 1.272 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.266 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 133 | -37 | 1.278 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 416 | -190 | 1.457 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 689 | 207 | 0.700 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 436 | 202 | 0.537 |
HCCN | cyanomethylene | 5 | Π | 129 | -373 | -502 | -0.346 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.644 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -152 | -554 | -2.648 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1007 | -784 | 1.778 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.611 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 327 | -91 | 1.278 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 209 | -56 | 1.268 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 181 | 72 | 0.603 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 510 | 230 | 0.549 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 140 | -56 | 1.400 | |
C3 | carbon trimer | 3 | Πu | 63 | 174 | 110 | 0.365 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | -233 | -421 | -0.806 |
S3 | Sulfur trimer | 2 | A1 | 281 | 536 | 255 | 0.524 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1579 | -604 | 1.383 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2184 | 583 | 0.733 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | -306 | -508 | -0.658 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.430 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.642 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.635 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 351 | 115 | 0.672 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 776 | -260 | 1.335 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 466 | -134 | 1.289 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1071 | -338 | 1.316 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 4668 | 3819 | 0.182 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.740 | |
H2OH2O | water dimer | 7 | A' | 143 | 216 | 73 | 0.662 | |
H2OH2O | water dimer | 11 | A" | 108 | 159 | 51 | 0.681 | |
H2OH2O | water dimer | 12 | A" | 88 | 34 | -54 | 2.589 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.401 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2144 | 523 | 0.756 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.482 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -280 | 1.545 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 107 | 0.691 | |
ONNO | NO dimer | 3 | A1 | 135 | 303 | 169 | 0.443 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
ONNO | NO dimer | 6 | B2 | 429 | 647 | 218 | 0.663 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 64 | -148 | 3.329 |