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
wB97X-D/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.586 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 801 | -205 | 1.256 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 306 | -76 | 1.249 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 252 | -56 | 1.224 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 236 | -97 | 1.409 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 828 | -185 | 1.223 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 360 | -136 | 1.378 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 228 | -66 | 1.290 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 218 | -108 | 1.498 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 284 | -112 | 1.395 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 170 | -92 | 1.545 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 322 | -143 | 1.445 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 546 | -234 | 1.430 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 80 | -65 | 1.818 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 92 | -80 | 1.870 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.208 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 443 | -999 | 3.258 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 865 | -286 | 1.330 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3140 | 2869 | 0.086 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 575 | 182 | 0.684 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 15 | -45 | 4.038 | |
KCN | Potassium cyanide | 3 | A' | 139 | 103 | -36 | 1.350 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 141 | -58 | 1.413 |
N2H4 | Hydrazine | 12 | B | 966 | 530 | -436 | 1.823 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1032 | -359 | 1.348 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1295 | 405 | 0.687 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 141 | 80 | 0.432 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 429 | 205 | 0.523 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 760 | -2319 | 4.053 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 803 | -193 | 1.241 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 225 | -225 | 1.996 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 577 | -145 | 1.252 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 137 | -58 | 1.426 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 439 | 182 | 0.585 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 250 | -100 | 1.401 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 576 | -171 | 1.298 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 627 | -147 | 1.234 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 408 | -207 | 1.508 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 341 | -184 | 1.542 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 223 | -124 | 1.557 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 552 | -137 | 1.248 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 374 | -159 | 1.426 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 340 | -153 | 1.451 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 239 | -79 | 1.329 | |
CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3722 | 402 | 0.892 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 316 | -113 | 1.356 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 165 | -237 | 2.435 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 957 | -194 | 1.203 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 408 | -110 | 1.270 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1065 | -297 | 1.279 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 815 | -250 | 1.307 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 296 | -202 | 1.682 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1037 | -354 | 1.342 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 360 | -170 | 1.470 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 439 | -136 | 1.309 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 406 | -127 | 1.313 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 377 | -143 | 1.381 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 347 | -603 | 2.740 |
NH3 | Ammonia | 3 | E | 3444 | 3867 | 423 | 0.891 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 72 | -299 | 5.121 |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 401 | -131 | 1.325 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 92 | -136 | 2.474 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 345 | 138 | 0.600 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 241 | -87 | 1.359 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 240 | -88 | 1.368 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 326 | -116 | 1.354 | |
N2O | Nitrous oxide | 3 | Π | 589 | 449 | -140 | 1.313 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 596 | -194 | 1.325 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 262 | -156 | 1.594 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 672 | -151 | 1.225 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 740 | -206 | 1.278 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 306 | -142 | 1.463 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 809 | -302 | 1.373 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 468 | -171 | 1.364 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 738 | -366 | 1.495 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 202 | 93 | 0.540 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -237 | -433 | -0.828 | |
C3 | carbon trimer | 3 | Πu | 63 | 218 | 155 | 0.290 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 534 | 253 | 0.526 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 273 | -183 | 1.672 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 338 | -79 | 1.234 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 92 | -64 | 1.696 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 254 | -52 | 1.206 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1585 | -598 | 1.378 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2193 | 592 | 0.730 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 711 | -151 | 1.213 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 271 | -84 | 1.312 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 285 | -81 | 1.283 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 234 | -56 | 1.241 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 466 | -106 | 1.229 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 210 | 78 | 0.628 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 642 | 402 | 0.374 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 824 | -212 | 1.257 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 482 | -118 | 1.244 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1118 | -291 | 1.261 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 367 | -91 | 1.249 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 966 | -200 | 1.207 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 308 | -72 | 1.234 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 261 | -231 | 1.888 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 394 | -261 | 1.661 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 581 | -209 | 1.359 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 330 | -144 | 1.437 | |
H2OH2O | water dimer | 6 | A' | 311 | 451 | 140 | 0.690 | |
H2OH2O | water dimer | 7 | A' | 143 | 248 | 105 | 0.578 | |
H2OH2O | water dimer | 8 | A' | 103 | 176 | 73 | 0.586 | |
H2OH2O | water dimer | 10 | A" | 523 | 800 | 277 | 0.654 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.655 | |
H2OH2O | water dimer | 12 | A" | 88 | 148 | 60 | 0.595 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3264 | 459 | 0.859 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 847 | -375 | 1.443 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 326 | -156 | 1.481 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 219 | -100 | 1.458 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 133 | -91 | 1.682 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 333 | -166 | 1.499 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 285 | -127 | 1.443 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 381 | -159 | 1.419 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3690 | 410 | 0.889 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3133 | 925 | 0.705 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2307 | 686 | 0.703 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 921 | -242 | 1.262 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 352 | -138 | 1.392 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.611 | |
ONNO | NO dimer | 2 | A1 | 239 | 448 | 209 | 0.534 | |
ONNO | NO dimer | 3 | A1 | 135 | 295 | 161 | 0.456 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.533 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 282 | 0.603 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 204 | 104 | 0.491 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 214 | -63 | 1.297 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.271 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 166 | -46 | 1.279 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4113 | 419 | 0.898 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 872 | -330 | 1.378 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 603 | -407 | 1.676 |