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/CEP-121G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 357 | 157 | 0.560 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 749 | -257 | 1.342 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 294 | -88 | 1.298 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 243 | -65 | 1.267 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 246 | -87 | 1.351 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 758 | -255 | 1.336 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 308 | -188 | 1.612 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 210 | -84 | 1.403 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 214 | -112 | 1.521 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 261 | -135 | 1.516 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.595 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 302 | -163 | 1.539 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 570 | -210 | 1.367 | |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | 146 | -32 | 1.218 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 102 | -43 | 1.415 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 493 | -211 | 1.427 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.345 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 606 | -132 | 1.217 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 95 | -77 | 1.814 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.214 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | -14 | -204 | -13.808 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 90 | -32 | 1.350 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.352 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 856 | -295 | 1.345 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3022 | 1561 | 0.483 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3128 | 2857 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 10 | -50 | 5.881 | |
KCN | Potassium cyanide | 3 | A' | 139 | 59 | -80 | 2.337 | |
HNCNH | diiminomethane | 8 | B | 890 | 719 | -171 | 1.238 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 132 | -67 | 1.508 |
N2H4 | Hydrazine | 6 | A | 780 | 625 | -155 | 1.248 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 546 | 169 | 0.690 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 546 | 169 | 0.690 |
N2H4 | Hydrazine | 12 | B | 966 | 637 | -329 | 1.516 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 51 | -24 | 1.479 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 186 | -57 | 1.305 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.394 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 177 | 116 | 0.344 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 430 | 206 | 0.521 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 715 | -2364 | 4.307 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 796 | -200 | 1.251 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 112 | -26 | 1.228 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 264 | -186 | 1.702 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 575 | -147 | 1.256 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 499 | 243 | 0.514 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 287 | -58 | 1.201 | |
SiF2 | Silicon difluoride | 3 | B2 | 870 | 722 | -148 | 1.205 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 222 | -128 | 1.574 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 592 | -155 | 1.261 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 573 | -200 | 1.350 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 393 | -223 | 1.566 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 328 | -197 | 1.601 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 223 | -124 | 1.559 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 639 | -139 | 1.217 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 568 | -121 | 1.212 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 346 | -187 | 1.539 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 321 | -172 | 1.535 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 227 | -91 | 1.402 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 306 | -123 | 1.403 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 282 | 92 | 0.674 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 154 | -34 | 1.223 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 239 | -163 | 1.681 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 289 | -83 | 1.288 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 907 | -244 | 1.269 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 400 | -118 | 1.296 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 988 | -374 | 1.378 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 632 | -184 | 1.291 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 430 | -145 | 1.338 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 394 | -139 | 1.353 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 118 | -56 | 1.476 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 374 | -146 | 1.390 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 508 | -442 | 1.870 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | -35 | -406 | -10.478 |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 725 | -166 | 1.229 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 367 | -165 | 1.449 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 104 | -124 | 2.197 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 265 | -88 | 1.333 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 380 | -95 | 1.250 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 582 | -128 | 1.220 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 219 | -57 | 1.262 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 153 | -36 | 1.238 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 53 | -19 | 1.369 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 226 | -102 | 1.449 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 235 | -93 | 1.396 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 328 | -114 | 1.349 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 228 | -55 | 1.242 | |
N2O | Nitrous oxide | 3 | Π | 589 | 440 | -149 | 1.338 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 591 | -199 | 1.337 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 237 | -181 | 1.766 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 640 | -183 | 1.285 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 744 | -202 | 1.271 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 299 | -148 | 1.496 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 815 | -295 | 1.363 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 459 | -180 | 1.392 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 713 | -391 | 1.548 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 264 | 155 | 0.412 | |
SiF | silicon monofluoride | 1 | Σ | 848 | 699 | -149 | 1.213 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -253 | -449 | -0.777 | |
C3 | carbon trimer | 3 | Πu | 63 | 365 | 301 | 0.174 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 588 | 265 | 0.549 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 249 | 89 | 0.642 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 527 | 246 | 0.533 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 568 | 214 | 0.623 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 286 | -75 | 1.261 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 102 | -54 | 1.527 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 324 | -85 | 1.261 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 348 | -77 | 1.220 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 245 | -61 | 1.250 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 233 | -58 | 1.250 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 169 | -49 | 1.290 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 137 | -79 | 1.573 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 112 | -49 | 1.437 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1624 | -559 | 1.344 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2248 | 647 | 0.712 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 261 | -94 | 1.362 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 257 | -66 | 1.257 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 278 | -88 | 1.314 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 829 | -184 | 1.222 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 840 | -210 | 1.250 | |
IO | Iodine monoxide | 1 | Σ | 681 | 564 | -117 | 1.208 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 680 | -154 | 1.227 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 322 | -84 | 1.262 | |
SiF3 | Silicon trifluoride radical | 3 | E | 959 | 799 | -160 | 1.200 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 223 | -67 | 1.303 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 592 | -217 | 1.367 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1134 | -238 | 1.210 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 295 | -71 | 1.241 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 456 | -116 | 1.254 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 205 | 73 | 0.644 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 628 | 388 | 0.382 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 798 | -238 | 1.297 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 456 | -144 | 1.316 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1080 | -329 | 1.304 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 369 | -90 | 1.244 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 917 | -249 | 1.272 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 309 | -71 | 1.228 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 242 | -70 | 1.290 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 255 | -237 | 1.933 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 368 | -287 | 1.779 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 571 | -219 | 1.384 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 325 | -149 | 1.458 | |
H2OH2O | water dimer | 7 | A' | 143 | 240 | 97 | 0.595 | |
H2OH2O | water dimer | 10 | A" | 523 | 823 | 300 | 0.635 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.654 | |
H2OH2O | water dimer | 12 | A" | 88 | 150 | 62 | 0.587 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3326 | 522 | 0.843 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 816 | -406 | 1.498 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 571 | -123 | 1.215 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 309 | -173 | 1.562 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 208 | -111 | 1.537 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 132 | -92 | 1.692 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 329 | -170 | 1.516 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 272 | -140 | 1.513 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 377 | -163 | 1.431 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3077 | 869 | 0.718 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2228 | 607 | 0.727 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 876 | -287 | 1.328 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 345 | -145 | 1.420 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 476 | -316 | 1.664 | |
ONNO | NO dimer | 2 | A1 | 239 | 405 | 166 | 0.591 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 176 | 0.433 | |
ONNO | NO dimer | 6 | B2 | 429 | 705 | 276 | 0.609 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 507 | 291 | 0.426 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 253 | -217 | 1.861 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 223 | 123 | 0.449 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 352 | -93 | 1.265 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 212 | -65 | 1.309 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.273 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 843 | -359 | 1.426 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 634 | -376 | 1.593 |