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=FULLultrafine/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 | 381 | 181 | 0.525 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 536 | -136 | 1.253 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 304 | -78 | 1.256 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 255 | -53 | 1.209 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 561 | -134 | 1.239 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 232 | -101 | 1.435 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 557 | -146 | 1.262 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 402 | -94 | 1.233 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 244 | -50 | 1.203 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 201 | -125 | 1.619 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 280 | -116 | 1.413 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.595 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 628 | -143 | 1.229 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 318 | -147 | 1.462 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 543 | -144 | 1.264 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 471 | -233 | 1.494 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.409 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 585 | -153 | 1.262 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 553 | -125 | 1.226 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 97 | -75 | 1.770 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 391 | -85 | 1.218 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.324 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 846 | -515 | 1.608 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3071 | 1610 | 0.476 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3138 | 2174 | 0.307 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 206 | 79 | 0.617 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -9 | -69 | -7.037 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 725 | -163 | 1.226 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 555 | -163 | 1.293 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1028 | -363 | 1.354 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1316 | 426 | 0.676 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 771 | 268 | 0.653 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 970 | -258 | 1.266 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 140 | 79 | 0.437 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 496 | 272 | 0.452 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 750 | -2329 | 4.107 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 425 | 130 | 0.694 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 234 | -61 | 1.262 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 819 | -177 | 1.217 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -154 | -604 | -2.922 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 554 | 217 | 0.608 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -88 | -284 | -2.219 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 449 | 192 | 0.572 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 288 | -62 | 1.217 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 348 | -70 | 1.201 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 619 | -134 | 1.216 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 345 | -102 | 1.295 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 531 | -216 | 1.406 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 742 | -177 | 1.238 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 550 | 178 | 0.676 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 477 | -129 | 1.271 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 454 | -162 | 1.357 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 382 | -143 | 1.373 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 248 | -99 | 1.397 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1488 | -312 | 1.210 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 511 | -104 | 1.203 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 171 | -298 | 2.741 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 631 | -147 | 1.233 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 556 | -133 | 1.240 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 408 | -125 | 1.307 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 343 | -150 | 1.436 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 248 | -70 | 1.285 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 299 | -130 | 1.434 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 750 | -152 | 1.203 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -282 | -684 | -1.426 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 855 | -297 | 1.347 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 405 | -112 | 1.277 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1010 | -352 | 1.349 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 805 | -260 | 1.323 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 298 | -200 | 1.671 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1122 | -269 | 1.240 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 397 | -133 | 1.336 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 419 | -101 | 1.241 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 117 | -254 | 3.173 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1219 | -337 | 1.276 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 497 | -353 | 1.711 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 399 | -93 | 1.233 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 428 | -104 | 1.242 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 132 | -96 | 1.733 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1427 | -417 | 1.292 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 43 | -29 | 1.659 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 599 | -153 | 1.255 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 419 | -110 | 1.263 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 196 | -132 | 1.673 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 241 | -87 | 1.362 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 279 | -163 | 1.583 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 212 | -45 | 1.210 | |
O3 | Ozone | 2 | A1 | 705 | 536 | -169 | 1.315 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 510 | -280 | 1.549 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 258 | -160 | 1.620 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 620 | -203 | 1.327 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 691 | -254 | 1.368 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 314 | -134 | 1.425 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 641 | -469 | 1.732 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1938 | -406 | 1.210 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1045 | -273 | 1.261 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1076 | -321 | 1.298 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1950 | -412 | 1.211 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 526 | -113 | 1.216 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1558 | 455 | 0.708 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1015 | -246 | 1.243 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 167 | -98 | 1.582 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.588 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 463 | 183 | 0.605 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -146 | -343 | -1.342 | |
C3 | carbon trimer | 3 | Πu | 63 | 128 | 65 | 0.494 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 928 | 317 | 0.659 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 233 | -90 | 1.387 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 132 | -28 | 1.208 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 416 | 135 | 0.675 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 91 | -20 | 1.222 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 63 | -16 | 1.252 | |
H2S2 | Disulfane | 3 | A | 515 | 421 | -93 | 1.221 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 326 | -91 | 1.280 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.282 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 344 | -69 | 1.200 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 314 | -202 | 1.643 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 451 | -109 | 1.243 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 165 | -49 | 1.295 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 363 | -191 | 1.526 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 216 | -75 | 1.347 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 364 | -160 | 1.438 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 167 | -51 | 1.303 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 132 | -84 | 1.635 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1608 | -575 | 1.358 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2226 | 625 | 0.719 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 295 | -60 | 1.203 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 944 | -194 | 1.206 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 867 | -188 | 1.216 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 428 | -95 | 1.221 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 434 | -97 | 1.224 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 446 | -508 | 2.140 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1221 | -280 | 1.229 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3284 | 2063 | 0.372 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 118 | -35 | 1.295 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2456 | -493 | 1.201 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 392 | 124 | 0.683 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 351 | -70 | 1.201 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 422 | -110 | 1.260 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 459 | -117 | 1.256 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 395 | -177 | 1.447 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 262 | 130 | 0.504 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 643 | 403 | 0.374 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 813 | -223 | 1.274 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1134 | -275 | 1.242 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 358 | -100 | 1.280 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 868 | -298 | 1.343 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 472 | -207 | 1.440 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 268 | -112 | 1.420 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 234 | -258 | 2.105 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 526 | -129 | 1.244 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 83 | -22 | 1.271 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 512 | -208 | 1.407 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 640 | -273 | 1.426 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 484 | -148 | 1.307 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 530 | -126 | 1.237 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 632 | -157 | 1.249 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 712 | -186 | 1.261 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 312 | -162 | 1.519 | |
H2OH2O | water dimer | 6 | A' | 311 | 548 | 237 | 0.567 | |
H2OH2O | water dimer | 7 | A' | 143 | 292 | 149 | 0.489 | |
H2OH2O | water dimer | 8 | A' | 103 | 213 | 110 | 0.483 | |
H2OH2O | water dimer | 10 | A" | 523 | 879 | 356 | 0.595 | |
H2OH2O | water dimer | 11 | A" | 108 | 226 | 118 | 0.478 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 967 | -255 | 1.263 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 432 | -262 | 1.608 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 367 | -122 | 1.332 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 274 | -208 | 1.758 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 179 | -140 | 1.785 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 58 | -166 | 3.863 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 310 | -189 | 1.610 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 168 | -244 | 2.453 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 345 | -195 | 1.565 | |
C5H6 | Propellane | 9 | A2" | 615 | 504 | -111 | 1.221 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 393 | -96 | 1.245 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3110 | 902 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2197 | 576 | 0.738 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 479 | -313 | 1.654 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1422 | -446 | 1.313 | |
ONNO | NO dimer | 2 | A1 | 239 | 448 | 209 | 0.534 | |
ONNO | NO dimer | 3 | A1 | 135 | 315 | 180 | 0.428 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.480 |
ONNO | NO dimer | 5 | B2 | 1789 | 1304 | -485 | 1.372 | |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.641 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1412 | -373 | 1.265 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 488 | 272 | 0.443 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 231 | -239 | 2.035 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 554 | -145 | 1.263 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 321 | -82 | 1.255 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 185 | 85 | 0.540 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 422 | -130 | 1.307 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 191 | -86 | 1.449 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1349 | -366 | 1.272 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 213 | -57 | 1.268 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1066 | -421 | 1.394 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4185 | 491 | 0.883 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 891 | -311 | 1.349 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 543 | -467 | 1.860 |