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
B97D3/6-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 346 | 146 | 0.577 |
CHCl3 | Chloroform | 5 | E | 774 | 636 | -138 | 1.217 | |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 813 | -193 | 1.237 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 516 | -156 | 1.302 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 292 | -90 | 1.307 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 239 | -69 | 1.286 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 538 | -157 | 1.293 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 225 | -108 | 1.481 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 806 | -207 | 1.256 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 511 | -192 | 1.376 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 340 | -156 | 1.458 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 208 | -86 | 1.415 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 195 | -131 | 1.674 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1052 | -217 | 1.206 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 262 | -134 | 1.509 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 153 | -109 | 1.718 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 582 | -189 | 1.324 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 293 | -172 | 1.587 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 592 | -188 | 1.317 | |
CH2Br2 | dibromomethane | 9 | B2 | 653 | 543 | -110 | 1.202 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 621 | -137 | 1.220 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 81 | -91 | 2.122 | |
CHBrCl2 | Methane, bromodichloro- | 8 | A" | 754 | 626 | -128 | 1.204 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.271 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.224 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 429 | -1013 | 3.365 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 835 | -316 | 1.378 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3065 | 2794 | 0.088 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -12 | -72 | -4.936 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 544 | -123 | 1.227 | |
C3H3NO | Isoxazole | 13 | A' | 857 | 662 | -195 | 1.294 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 508 | -380 | 1.748 | |
N2H4 | Hydrazine | 6 | A | 780 | 623 | -157 | 1.251 | |
N2H4 | Hydrazine | 12 | B | 966 | 610 | -356 | 1.584 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 668 | -138 | 1.206 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 685 | -153 | 1.223 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 973 | -418 | 1.430 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 140 | 79 | 0.437 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 148 | -76 | 1.513 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 701 | -2378 | 4.393 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 644 | -144 | 1.224 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 613 | -134 | 1.218 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 627 | -141 | 1.226 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 18 | B1 | 655 | 543 | -112 | 1.206 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 764 | -232 | 1.303 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -93 | -543 | -4.823 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 551 | -172 | 1.312 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 126 | -70 | 1.553 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 400 | 144 | 0.641 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 276 | -69 | 1.249 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 349 | -98 | 1.280 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 532 | -215 | 1.403 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 739 | -180 | 1.244 | |
CF2 | Difluoromethylene | 2 | A1 | 667 | 547 | -120 | 1.220 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 559 | -215 | 1.384 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 530 | -112 | 1.211 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 373 | -242 | 1.649 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 316 | -209 | 1.661 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 205 | -142 | 1.689 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 300 | -67 | 1.225 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 500 | -115 | 1.229 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 423 | -116 | 1.273 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 582 | -196 | 1.336 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 475 | -214 | 1.451 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 342 | -191 | 1.560 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 298 | -195 | 1.652 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 213 | -105 | 1.494 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 271 | -158 | 1.581 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 576 | -144 | 1.249 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 500 | -160 | 1.320 | |
CBr3 | tribromomethyl radical | 3 | E | 773 | 635 | -138 | 1.218 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -113 | -515 | -3.565 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1039 | -243 | 1.234 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 304 | -68 | 1.225 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 857 | -294 | 1.343 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 372 | -145 | 1.391 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 948 | -413 | 1.436 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 747 | -318 | 1.426 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 277 | -221 | 1.800 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 959 | -432 | 1.451 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 339 | -191 | 1.564 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 631 | -185 | 1.294 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 415 | -160 | 1.387 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 381 | -152 | 1.400 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 136 | -38 | 1.277 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 357 | -163 | 1.457 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 484 | -466 | 1.962 |
HNO3 | Nitric acid | 6 | A' | 647 | 537 | -110 | 1.204 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 79 | -292 | 4.699 |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 508 | -139 | 1.273 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 753 | -154 | 1.205 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 376 | -116 | 1.307 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 680 | -211 | 1.311 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 327 | -205 | 1.626 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 100 | -128 | 2.289 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 307 | -105 | 1.343 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 693 | -171 | 1.247 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 224 | -129 | 1.579 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 344 | -131 | 1.381 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 346 | 139 | 0.598 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 235 | -49 | 1.209 | |
N2O | Nitrous oxide | 3 | Π | 589 | 460 | -129 | 1.282 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 276 | -73 | 1.267 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 489 | -153 | 1.314 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.289 | |
O3 | Ozone | 3 | B2 | 1042 | 824 | -218 | 1.265 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 548 | -242 | 1.441 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 241 | -177 | 1.732 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 599 | -224 | 1.374 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 656 | -290 | 1.442 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 279 | -168 | 1.603 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 656 | -454 | 1.693 | |
GeCl2 | Germanium dichloride | 1 | A1 | 409 | 339 | -70 | 1.206 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.207 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 474 | -165 | 1.349 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 773 | -331 | 1.429 | |
NHF2 | difluoramine | 4 | A' | 500 | 401 | -99 | 1.248 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 171 | -94 | 1.547 | |
NH2Cl | chloramine | 4 | A' | 678 | 563 | -115 | 1.204 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 189 | 80 | 0.577 | |
SiC2 | Silicon dicarbide | 2 | A1 | 841 | 694 | -146 | 1.210 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -231 | -427 | -0.850 | |
C3 | carbon trimer | 3 | Πu | 63 | 162 | 98 | 0.392 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 98 | -225 | 3.285 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 116 | -44 | 1.377 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 675 | -142 | 1.211 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 458 | 177 | 0.613 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 119 | -24 | 1.202 | |
H2S2 | Disulfane | 3 | A | 515 | 408 | -107 | 1.262 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 336 | -81 | 1.242 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 609 | -138 | 1.227 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 273 | -88 | 1.321 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 94 | -62 | 1.659 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 190 | -60 | 1.313 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 311 | -98 | 1.316 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 350 | -75 | 1.215 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 246 | -60 | 1.242 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 454 | -97 | 1.214 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1551 | -632 | 1.407 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2147 | 546 | 0.746 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 685 | -177 | 1.259 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 249 | -106 | 1.428 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 268 | -55 | 1.204 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 919 | -219 | 1.238 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 358 | -83 | 1.231 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 266 | -100 | 1.377 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 811 | -201 | 1.248 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 833 | -216 | 1.260 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 424 | -99 | 1.232 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 432 | -99 | 1.229 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 596 | -358 | 1.601 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 328 | -77 | 1.234 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 336 | -82 | 1.243 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1000 | -220 | 1.220 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 345 | -70 | 1.204 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 443 | -89 | 1.201 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1303 | -278 | 1.214 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 636 | -173 | 1.273 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 344 | -95 | 1.278 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1101 | -271 | 1.246 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 286 | -80 | 1.278 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 416 | -156 | 1.374 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 630 | 390 | 0.381 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 789 | -247 | 1.314 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.285 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1085 | -324 | 1.299 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 334 | -124 | 1.372 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 873 | -294 | 1.337 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 489 | -190 | 1.388 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 275 | -105 | 1.381 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 614 | -186 | 1.303 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 239 | -74 | 1.309 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 618 | -231 | 1.373 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1022 | -241 | 1.236 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 232 | -260 | 2.116 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 461 | -194 | 1.420 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 86 | -19 | 1.218 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 569 | -151 | 1.266 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 715 | -198 | 1.277 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 479 | -153 | 1.318 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 538 | -117 | 1.218 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 531 | -259 | 1.487 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 747 | -151 | 1.203 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 310 | -164 | 1.528 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 357 | -183 | 1.514 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3043 | 835 | 0.726 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2160 | 539 | 0.750 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 910 | -252 | 1.277 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.457 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 474 | -318 | 1.671 | |
ONNO | NO dimer | 2 | A1 | 239 | 387 | 148 | 0.618 | |
ONNO | NO dimer | 3 | A1 | 135 | 232 | 97 | 0.581 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 212 | 95 | 0.553 |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 554 | -145 | 1.262 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 312 | -91 | 1.291 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 309 | -68 | 1.218 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 166 | 66 | 0.603 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 952 | -198 | 1.208 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 419 | -133 | 1.317 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 190 | -87 | 1.454 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1215 | -272 | 1.224 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 117 | -95 | 1.808 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 835 | -367 | 1.439 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 581 | -429 | 1.738 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 230 | -70 | 1.302 |