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/6-31G(2df,p)
Calculated values were scaled by 0.955.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 314 | 114 | 0.638 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.317 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 94 | -195 | 3.085 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.322 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.551 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 814 | -337 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3000 | 2729 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.697 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 168 | 109 | 0.352 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.921 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1006 | -385 | 1.383 | |
C3H6O | Oxetane | 18 | B1 | 90 | 29 | -61 | 3.107 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -225 | -449 | -0.996 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 672 | -2407 | 4.582 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.285 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.343 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -170 | -620 | -2.644 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.300 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 581 | -166 | 1.287 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 431 | -175 | 1.406 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 429 | 195 | 0.545 |
HCCN | cyanomethylene | 5 | Π | 129 | -314 | -442 | -0.411 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -144 | -546 | -2.787 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1030 | -760 | 1.738 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 119 | -73 | 1.612 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 476 | 196 | 0.589 | |
C3 | carbon trimer | 3 | Πu | 63 | 183 | 119 | 0.347 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 558 | 277 | 0.503 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2176 | 575 | 0.736 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.270 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 547 | -238 | 1.435 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.685 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.656 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.685 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.308 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1046 | -363 | 1.347 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.648 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.712 | |
H2OH2O | water dimer | 7 | A' | 143 | 205 | 62 | 0.697 | |
H2OH2O | water dimer | 11 | A" | 108 | 157 | 49 | 0.689 | |
H2OH2O | water dimer | 12 | A" | 88 | -16 | -104 | -5.470 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.389 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2156 | 535 | 0.752 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 327 | -163 | 1.499 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -284 | 1.559 | |
ONNO | NO dimer | 2 | A1 | 239 | 361 | 122 | 0.662 | |
ONNO | NO dimer | 3 | A1 | 135 | 313 | 179 | 0.429 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 248 | 131 | 0.472 |
ONNO | NO dimer | 6 | B2 | 429 | 663 | 234 | 0.647 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 131 | -81 | 1.623 |