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
MP3=FULL/3-21G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 373 | 173 | 0.536 |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 412 | -84 | 1.203 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 211 | -115 | 1.543 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 289 | -107 | 1.369 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 176 | -86 | 1.489 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 326 | -139 | 1.428 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3783 | 733 | 0.806 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2922 | 1122 | 0.616 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 551 | -136 | 1.248 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 476 | -228 | 1.480 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 120 | -165 | 2.376 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 606 | -132 | 1.218 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 559 | -119 | 1.213 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.578 | |
C10H8 | naphthalene | 27 | B2g | 770 | 600 | -170 | 1.284 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 435 | -1007 | 3.315 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 843 | -518 | 1.614 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3065 | 1604 | 0.477 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3131 | 2167 | 0.308 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 564 | 171 | 0.696 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.603 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1325 | 435 | 0.672 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 74 | -16 | 1.218 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 30 | -31 | 2.036 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 759 | -2320 | 4.057 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 428 | 133 | 0.690 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 241 | -54 | 1.223 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -135 | -585 | -3.346 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 561 | 224 | 0.601 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 479 | 223 | 0.535 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 622 | -131 | 1.211 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 353 | -94 | 1.268 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 535 | -212 | 1.396 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1812 | 442 | 0.756 | |
CN | Cyano radical | 1 | Σ | 2042 | 2453 | 410 | 0.833 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2276 | 436 | 0.809 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 771 | 400 | 0.482 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 487 | -128 | 1.263 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 412 | -113 | 1.275 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 271 | -76 | 1.279 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 424 | -109 | 1.258 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 358 | -135 | 1.378 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 261 | -57 | 1.220 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 317 | -112 | 1.353 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -359 | -761 | -1.119 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 830 | 252 | 0.696 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 293 | -205 | 1.700 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 414 | -116 | 1.280 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 111 | -260 | 3.344 |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3075 | 1225 | 0.602 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 541 | -309 | 1.572 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 128 | -100 | 1.781 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 46 | -26 | 1.577 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 206 | -43 | 1.206 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 528 | -224 | 1.425 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 385 | -144 | 1.374 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 271 | -57 | 1.210 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 231 | -97 | 1.419 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 335 | -107 | 1.321 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 551 | -279 | 1.506 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 1053 | -232 | 1.221 | |
N2O | Nitrous oxide | 3 | Π | 589 | 469 | -120 | 1.255 | |
O3 | Ozone | 3 | B2 | 1042 | 2238 | 1196 | 0.466 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 476 | -314 | 1.660 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 238 | -180 | 1.753 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 646 | -177 | 1.274 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3664 | 1788 | 0.512 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 472 | -167 | 1.353 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 61 | -48 | 1.784 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 510 | 177 | 0.653 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2103 | 1070 | 0.491 | |
C3 | carbon trimer | 3 | Πu | 63 | -162 | -226 | -0.391 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -228 | -551 | -1.420 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 114 | -46 | 1.409 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 468 | 187 | 0.600 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 590 | 236 | 0.600 | |
H2S2 | Disulfane | 3 | A | 515 | 411 | -104 | 1.253 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 314 | -103 | 1.328 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.275 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 456 | -95 | 1.209 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 352 | -165 | 1.469 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 347 | -207 | 1.597 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 239 | -52 | 1.216 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 369 | -155 | 1.421 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 170 | -48 | 1.280 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 151 | -65 | 1.429 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1582 | -601 | 1.380 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2190 | 589 | 0.731 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 365 | -76 | 1.208 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 346 | -608 | 2.756 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 344 | -78 | 1.226 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 430 | -102 | 1.238 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 364 | -75 | 1.205 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 374 | -198 | 1.527 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 651 | 411 | 0.369 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 807 | -229 | 1.284 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.302 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1143 | -266 | 1.232 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 320 | -139 | 1.434 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 249 | -243 | 1.975 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 517 | -138 | 1.268 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 539 | -181 | 1.335 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 311 | -162 | 1.522 | |
H2OH2O | water dimer | 6 | A' | 311 | 513 | 202 | 0.606 | |
H2OH2O | water dimer | 7 | A' | 143 | 269 | 126 | 0.531 | |
H2OH2O | water dimer | 8 | A' | 103 | 215 | 112 | 0.479 | |
H2OH2O | water dimer | 10 | A" | 523 | 826 | 303 | 0.633 | |
H2OH2O | water dimer | 11 | A" | 108 | 221 | 113 | 0.490 | |
H2OH2O | water dimer | 12 | A" | 88 | 140 | 52 | 0.629 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 812 | -410 | 1.506 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 483 | -211 | 1.436 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 376 | -113 | 1.301 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 339 | -143 | 1.421 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 229 | -90 | 1.396 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 148 | -76 | 1.514 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 342 | -157 | 1.460 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 302 | -110 | 1.364 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 347 | -193 | 1.556 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 308 | -181 | 1.590 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3118 | 910 | 0.708 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2356 | 735 | 0.688 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 806 | -357 | 1.443 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 641 | -267 | 1.417 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 450 | -343 | 1.762 | |
ONNO | NO dimer | 2 | A1 | 239 | 343 | 104 | 0.697 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.547 |
ONNO | NO dimer | 6 | B2 | 429 | 682 | 253 | 0.629 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 494 | 278 | 0.437 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 223 | -247 | 2.105 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 555 | -144 | 1.259 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 317 | -86 | 1.272 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 276 | -101 | 1.367 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 418 | -134 | 1.321 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 192 | -85 | 1.442 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 608 | 202 | 0.668 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 309 | 97 | 0.685 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4215 | 521 | 0.876 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 797 | -213 | 1.266 |