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(2df,p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 326 | 126 | 0.614 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.257 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 115 | -174 | 2.518 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 137 | -35 | 1.253 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.379 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 855 | -296 | 1.346 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3144 | 2873 | 0.086 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 116 | -72 | 1.621 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.811 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1057 | -334 | 1.316 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1290 | 400 | 0.690 | |
C3H6O | Oxetane | 18 | B1 | 90 | 30 | -60 | 3.031 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 91 | 30 | 0.672 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 81 | -143 | 2.765 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 705 | -2374 | 4.367 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 214 | -45 | 1.213 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 778 | -218 | 1.281 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -171 | -621 | -2.631 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 280 | -70 | 1.249 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 608 | -139 | 1.228 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 450 | -157 | 1.349 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 450 | 216 | 0.521 |
HCCN | cyanomethylene | 5 | Π | 129 | -270 | -399 | -0.477 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 305 | 115 | 0.623 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -145 | -547 | -2.768 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1072 | -719 | 1.671 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 111 | -81 | 1.731 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 321 | 114 | 0.645 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 159 | 50 | 0.686 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 489 | 209 | 0.572 | |
C3 | carbon trimer | 3 | Πu | 63 | 194 | 131 | 0.326 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 586 | 305 | 0.479 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1649 | -534 | 1.324 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2282 | 681 | 0.702 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 682 | -145 | 1.213 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.358 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 223 | -336 | 2.506 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 417 | -245 | 1.589 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 360 | 124 | 0.656 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 818 | -218 | 1.266 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 486 | -114 | 1.234 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1098 | -311 | 1.283 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 499 | 191 | 0.617 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.631 | |
H2OH2O | water dimer | 7 | A' | 143 | 215 | 72 | 0.665 | |
H2OH2O | water dimer | 8 | A' | 103 | 149 | 46 | 0.690 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.655 | |
H2OH2O | water dimer | 12 | A" | 88 | 9 | -79 | 10.237 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 408 | -132 | 1.323 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3114 | 906 | 0.709 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2263 | 642 | 0.716 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.430 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 531 | -261 | 1.491 | |
ONNO | NO dimer | 2 | A1 | 239 | 379 | 140 | 0.631 | |
ONNO | NO dimer | 3 | A1 | 135 | 330 | 195 | 0.408 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 261 | 144 | 0.448 |
ONNO | NO dimer | 6 | B2 | 429 | 696 | 266 | 0.617 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 153 | -59 | 1.383 |