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/LANL2DZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 778 | -228 | 1.294 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 315 | -67 | 1.213 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 257 | -51 | 1.201 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 270 | -63 | 1.234 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 811 | -202 | 1.250 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 342 | -154 | 1.449 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 225 | -69 | 1.306 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 240 | -86 | 1.359 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 280 | -116 | 1.416 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 183 | -79 | 1.430 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 331 | -134 | 1.404 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 552 | -228 | 1.413 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 114 | -31 | 1.270 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 493 | -211 | 1.427 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 123 | -162 | 2.317 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 596 | -142 | 1.238 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 90 | -82 | 1.911 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.270 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.320 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 862 | -289 | 1.335 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3061 | 1600 | 0.477 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3154 | 2190 | 0.306 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.737 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 110 | -25 | 1.230 |
HNCNH | diiminomethane | 8 | B | 890 | 696 | -194 | 1.279 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 138 | -61 | 1.438 |
N2H4 | Hydrazine | 6 | A | 780 | 647 | -133 | 1.205 | |
N2H4 | Hydrazine | 8 | B | 3350 | 3752 | 402 | 0.893 | |
N2H4 | Hydrazine | 12 | B | 966 | 547 | -419 | 1.765 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 61 | -14 | 1.227 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 181 | -62 | 1.342 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1006 | -385 | 1.383 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1279 | 389 | 0.696 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 135 | 74 | 0.453 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 413 | 189 | 0.542 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 716 | -2363 | 4.299 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 799 | -197 | 1.246 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 321 | -129 | 1.402 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 597 | -125 | 1.209 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 483 | 226 | 0.531 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 251 | -99 | 1.395 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 579 | -168 | 1.291 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 595 | -179 | 1.300 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 406 | -209 | 1.515 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 351 | -174 | 1.495 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 230 | -117 | 1.511 | |
HCO | Formyl radical | 1 | A' | 2434 | 2862 | 428 | 0.851 | |
HNCS | Isothiocyanic acid | 1 | A' | 3539 | 3980 | 442 | 0.889 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 461 | -154 | 1.335 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 307 | -162 | 1.528 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 446 | -93 | 1.210 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 647 | -131 | 1.202 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 517 | -172 | 1.331 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 374 | -159 | 1.425 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 343 | -150 | 1.438 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 248 | -70 | 1.280 | |
CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3756 | 436 | 0.884 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 325 | -104 | 1.319 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.658 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 548 | -112 | 1.204 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 215 | -187 | 1.873 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 927 | -224 | 1.242 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 411 | -107 | 1.260 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1008 | -354 | 1.351 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 797 | -268 | 1.337 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 285 | -213 | 1.749 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1005 | -386 | 1.385 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 354 | -176 | 1.495 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 668 | -148 | 1.222 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 440 | -135 | 1.306 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 403 | -130 | 1.322 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 132 | -42 | 1.317 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 384 | -136 | 1.354 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 332 | -618 | 2.864 |
NH3 | Ammonia | 3 | E | 3444 | 3875 | 431 | 0.889 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 208 | -163 | 1.786 |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 380 | -152 | 1.400 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 114 | -114 | 1.996 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 270 | -83 | 1.309 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 395 | -80 | 1.201 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 225 | -51 | 1.224 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 155 | -34 | 1.219 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 53 | -19 | 1.367 | |
SiBr4 | Silicon tetrabromide | 2 | E | 90 | 75 | -15 | 1.207 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 614 | -138 | 1.225 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 231 | -97 | 1.419 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 235 | -93 | 1.395 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 322 | -120 | 1.371 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4939 | 2028 | 0.589 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 232 | -52 | 1.224 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 563 | -227 | 1.402 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 236 | -182 | 1.774 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 602 | -221 | 1.367 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 697 | -248 | 1.356 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 294 | -153 | 1.521 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 749 | -361 | 1.482 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 687 | -417 | 1.607 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 217 | 108 | 0.503 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -334 | -530 | -0.588 | |
C3 | carbon trimer | 3 | Πu | 63 | 281 | 217 | 0.226 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 502 | 221 | 0.560 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 575 | 221 | 0.616 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 329 | -89 | 1.271 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 300 | -61 | 1.205 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 106 | -50 | 1.478 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 241 | -50 | 1.205 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 173 | -45 | 1.257 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 142 | -74 | 1.526 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 116 | -45 | 1.391 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1660 | -523 | 1.315 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2298 | 697 | 0.697 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 272 | -83 | 1.305 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 293 | -73 | 1.250 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 872 | -177 | 1.203 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 103 | 34 | 0.671 | |
IO | Iodine monoxide | 1 | Σ | 681 | 562 | -119 | 1.212 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 240 | -50 | 1.207 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 600 | -209 | 1.349 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 460 | -112 | 1.244 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 211 | 79 | 0.626 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 792 | -244 | 1.308 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1079 | -330 | 1.306 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 378 | -80 | 1.212 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 931 | -235 | 1.252 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 555 | -124 | 1.223 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 306 | -74 | 1.243 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 248 | -64 | 1.256 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 664 | -185 | 1.278 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 255 | -237 | 1.926 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 380 | -275 | 1.724 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 568 | -221 | 1.389 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 343 | -130 | 1.379 | |
H2OH2O | water dimer | 6 | A' | 311 | 454 | 143 | 0.685 | |
H2OH2O | water dimer | 7 | A' | 143 | 248 | 105 | 0.576 | |
H2OH2O | water dimer | 8 | A' | 103 | 202 | 99 | 0.509 | |
H2OH2O | water dimer | 10 | A" | 523 | 845 | 322 | 0.619 | |
H2OH2O | water dimer | 11 | A" | 108 | 195 | 87 | 0.554 | |
H2OH2O | water dimer | 12 | A" | 88 | 160 | 72 | 0.551 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3282 | 420 | 0.872 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3343 | 538 | 0.839 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 790 | -432 | 1.546 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 536 | -158 | 1.295 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 303 | -179 | 1.589 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 209 | -110 | 1.524 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 134 | -90 | 1.671 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 326 | -173 | 1.531 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 273 | -139 | 1.508 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 378 | -162 | 1.428 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3711 | 431 | 0.884 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3132 | 924 | 0.705 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2282 | 661 | 0.710 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 922 | -241 | 1.261 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.430 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 479 | -314 | 1.656 | |
ONNO | NO dimer | 2 | A1 | 239 | 429 | 190 | 0.558 | |
ONNO | NO dimer | 3 | A1 | 135 | 314 | 179 | 0.429 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 188 | 71 | 0.621 |
ONNO | NO dimer | 6 | B2 | 429 | 719 | 289 | 0.597 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 501 | 285 | 0.431 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 249 | -221 | 1.890 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 554 | -145 | 1.261 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 208 | 108 | 0.481 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 212 | -65 | 1.306 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 207 | -63 | 1.303 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 851 | -351 | 1.412 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 593 | -417 | 1.704 |