Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 307 | 107 | 0.652 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 194 | -68 | 1.353 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 236 | -53 | 1.223 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.311 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 426 | -1016 | 3.383 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 847 | -304 | 1.359 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3123 | 2852 | 0.087 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.672 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.649 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -340 | -822 | -1.419 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.367 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 74 | -16 | 1.211 | |
C3H6O | Oxetane | 18 | B1 | 90 | -44 | -134 | -2.038 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 1019 | -209 | 1.205 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -64 | -125 | -0.960 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -222 | -446 | -1.008 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 206 | -42 | 1.204 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 683 | -2395 | 4.505 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 205 | -54 | 1.262 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 761 | -235 | 1.309 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.553 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 269 | -68 | 1.251 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.274 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 616 | -131 | 1.213 | |
CH3CHCH3 | Isopropyl radical | 5 | A' | 1468 | 2977 | 1509 | 0.493 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -210 | -581 | -1.773 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 427 | 193 | 0.548 |
HCCN | cyanomethylene | 5 | Π | 129 | -405 | -534 | -0.318 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.628 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 123 | -279 | 3.280 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1130 | -661 | 1.585 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 333 | -85 | 1.253 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 543 | 263 | 0.516 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -145 | -342 | -1.351 | |
C3 | carbon trimer | 3 | Πu | 63 | -79 | -143 | -0.801 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 161 | -162 | 2.011 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 562 | 281 | 0.500 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1622 | -561 | 1.346 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2245 | 644 | 0.713 | |
HSSSH | trisulfane | 5 | A' | 240 | 199 | -41 | 1.205 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3010 | 458 | 0.848 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 635 | -174 | 1.273 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 675 | -152 | 1.225 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 565 | -220 | 1.390 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 223 | -336 | 2.510 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 411 | -251 | 1.612 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 353 | 117 | 0.668 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 801 | -235 | 1.294 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1077 | -332 | 1.308 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 69755 | 68906 | 0.012 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.649 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.723 | |
H2OH2O | water dimer | 8 | A' | 103 | 150 | 47 | 0.685 | |
H2OH2O | water dimer | 12 | A" | 88 | 126 | 38 | 0.699 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 263 | -56 | 1.213 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 333 | -79 | 1.238 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 402 | -138 | 1.344 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3102 | 894 | 0.712 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2227 | 606 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 349 | -141 | 1.406 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 534 | -259 | 1.484 | |
ONNO | NO dimer | 2 | A1 | 239 | 358 | 119 | 0.669 | |
ONNO | NO dimer | 3 | A1 | 135 | 298 | 163 | 0.452 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 246 | 129 | 0.475 |
ONNO | NO dimer | 6 | B2 | 429 | 679 | 250 | 0.632 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 80 | -20 | 1.246 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 337 | -69 | 1.205 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 175 | -37 | 1.208 |