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/cc-pVDZ
Calculated values were scaled by 0.9585.
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 | 195 | -67 | 1.341 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -138 | -426 | -2.096 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.416 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.404 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3006 | 2735 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.703 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 257 | -136 | 1.527 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 1.994 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.375 | |
C3H6O | Oxetane | 18 | B1 | 90 | 31 | -58 | 2.862 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 88 | 27 | 0.697 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -255 | -479 | -0.880 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.677 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.313 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -189 | -639 | -2.386 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 257 | -93 | 1.359 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.260 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 257 | -114 | 1.443 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 423 | -183 | 1.433 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
HCCN | cyanomethylene | 5 | Π | 129 | -326 | -455 | -0.395 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1058 | -733 | 1.693 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 28 | -44 | 2.527 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 315 | -103 | 1.327 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 208 | -57 | 1.275 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 172 | 63 | 0.635 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 533 | 253 | 0.525 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -68 | -264 | -2.907 | |
C3 | carbon trimer | 3 | Πu | 63 | 169 | 106 | 0.374 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 541 | 260 | 0.519 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.398 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2161 | 560 | 0.741 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 644 | -183 | 1.284 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.454 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.695 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.675 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.350 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 453 | -147 | 1.324 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1028 | -381 | 1.370 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 1863 | 1014 | 0.456 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.666 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.755 | |
H2OH2O | water dimer | 11 | A" | 108 | 172 | 64 | 0.629 | |
H2OH2O | water dimer | 12 | A" | 88 | 43 | -45 | 2.055 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.389 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2154 | 533 | 0.753 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.492 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -280 | 1.546 | |
ONNO | NO dimer | 2 | A1 | 239 | 359 | 120 | 0.666 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 250 | 133 | 0.468 |
ONNO | NO dimer | 6 | B2 | 429 | 658 | 229 | 0.652 |