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
PBE1PBE/6-31G**
Calculated values were scaled by 0.9531.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.601 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 142 | -146 | 2.030 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 119 | -53 | 1.443 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.538 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.402 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.673 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.752 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.290 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1020 | -371 | 1.364 | |
C3H6O | Oxetane | 18 | B1 | 90 | 38 | -52 | 2.371 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 112 | 51 | 0.546 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 671 | -2407 | 4.586 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -79 | -529 | -5.700 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.331 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 437 | -170 | 1.389 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.550 |
HCCN | cyanomethylene | 5 | Π | 129 | -293 | -422 | -0.441 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.640 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 107 | -295 | 3.743 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 698 | -1093 | 2.567 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 338 | 131 | 0.612 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 800 | -303 | 1.379 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.636 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 407 | 127 | 0.689 | |
C3 | carbon trimer | 3 | Πu | 63 | 133 | 70 | 0.477 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 582 | 301 | 0.483 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.271 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.375 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.803 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.672 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.697 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 600 | 360 | 0.400 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.345 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.261 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1046 | -363 | 1.347 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.632 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.678 | |
H2OH2O | water dimer | 6 | A' | 311 | 449 | 138 | 0.693 | |
H2OH2O | water dimer | 7 | A' | 143 | 229 | 86 | 0.625 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.657 | |
H2OH2O | water dimer | 12 | A" | 88 | -28 | -116 | -3.126 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -123 | 1.486 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 89 | 41 | 0.540 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 270 | -219 | 1.808 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2242 | 621 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.492 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -296 | 1.596 | |
ONNO | NO dimer | 2 | A1 | 239 | 398 | 158 | 0.602 | |
ONNO | NO dimer | 3 | A1 | 135 | 321 | 187 | 0.419 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.505 |
ONNO | NO dimer | 6 | B2 | 429 | 723 | 293 | 0.594 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 64 | -148 | 3.291 |