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-31G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 343 | 143 | 0.583 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 736 | -270 | 1.367 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 293 | -89 | 1.302 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 245 | -63 | 1.260 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 254 | -79 | 1.309 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 749 | -264 | 1.353 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 300 | -196 | 1.655 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 211 | -83 | 1.392 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 222 | -104 | 1.468 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 260 | -136 | 1.525 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 161 | -101 | 1.625 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 303 | -162 | 1.532 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 512 | -268 | 1.524 | |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | 140 | -38 | 1.272 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 100 | -45 | 1.444 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 493 | -211 | 1.428 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 121 | -164 | 2.349 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 603 | -135 | 1.223 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 97 | -75 | 1.779 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | 88 | -102 | 2.155 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.307 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 430 | -1012 | 3.356 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 859 | -292 | 1.340 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3069 | 1608 | 0.476 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3164 | 2200 | 0.305 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 564 | 171 | 0.696 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -6 | -66 | -9.448 | |
KCN | Potassium cyanide | 3 | A' | 139 | 77 | -62 | 1.804 | |
HNCNH | diiminomethane | 8 | B | 890 | 678 | -212 | 1.312 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 143 | -56 | 1.394 |
N2H4 | Hydrazine | 12 | B | 966 | 499 | -467 | 1.934 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 49 | -26 | 1.542 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 192 | -51 | 1.264 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.397 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 176 | 115 | 0.347 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 449 | 225 | 0.499 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 709 | -2370 | 4.343 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 787 | -209 | 1.266 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 113 | -25 | 1.219 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.550 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 268 | -69 | 1.255 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 581 | -141 | 1.243 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 493 | 237 | 0.520 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 225 | -125 | 1.554 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.271 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 573 | -200 | 1.349 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 396 | -219 | 1.553 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 338 | -187 | 1.552 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 228 | -119 | 1.522 | |
HCO | Formyl radical | 1 | A' | 2434 | 2862 | 428 | 0.850 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 633 | -145 | 1.229 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 558 | -131 | 1.236 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 343 | -190 | 1.554 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 318 | -175 | 1.552 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 233 | -85 | 1.364 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 307 | -122 | 1.396 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 283 | 93 | 0.670 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 256 | -146 | 1.572 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 295 | -78 | 1.263 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 905 | -247 | 1.273 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 398 | -120 | 1.301 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 983 | -379 | 1.386 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 632 | -184 | 1.291 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 432 | -143 | 1.330 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 395 | -138 | 1.351 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 111 | -63 | 1.571 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 377 | -143 | 1.379 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 352 | -598 | 2.697 |
NH3 | Ammonia | 3 | E | 3444 | 3857 | 413 | 0.893 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 50 | -321 | 7.401 |
HN3 | hydrogen azide | 6 | A" | 607 | 505 | -102 | 1.203 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 724 | -167 | 1.231 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 368 | -164 | 1.445 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 114 | -114 | 2.000 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 262 | -91 | 1.346 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 385 | -90 | 1.234 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 576 | -134 | 1.232 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 221 | -55 | 1.250 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 156 | -33 | 1.215 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 53 | -19 | 1.369 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 230 | -98 | 1.423 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 233 | -95 | 1.405 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 330 | -112 | 1.341 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4939 | 2028 | 0.589 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 228 | -55 | 1.242 | |
N2O | Nitrous oxide | 3 | Π | 589 | 460 | -129 | 1.280 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 588 | -202 | 1.343 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 235 | -183 | 1.775 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 630 | -193 | 1.306 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 741 | -205 | 1.277 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 292 | -156 | 1.533 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 806 | -304 | 1.378 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 473 | -166 | 1.351 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 709 | -395 | 1.557 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 259 | 150 | 0.420 | |
SiF | silicon monofluoride | 1 | Σ | 848 | 705 | -143 | 1.202 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 177 | 66 | 0.629 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -327 | -524 | -0.600 | |
C3 | carbon trimer | 3 | Πu | 63 | 337 | 274 | 0.188 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 497 | 174 | 0.650 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 532 | 251 | 0.528 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 559 | 205 | 0.633 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 343 | -75 | 1.219 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 288 | -73 | 1.253 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 111 | -45 | 1.405 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 208 | -42 | 1.201 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 328 | -81 | 1.247 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 349 | -76 | 1.217 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 246 | -60 | 1.242 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 230 | -61 | 1.264 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 169 | -49 | 1.288 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 137 | -79 | 1.579 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 116 | -45 | 1.387 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1609 | -574 | 1.357 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2227 | 626 | 0.719 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 264 | -91 | 1.347 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 260 | -63 | 1.242 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 283 | -83 | 1.293 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 828 | -184 | 1.222 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 838 | -211 | 1.252 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 102 | 33 | 0.676 | |
IO | Iodine monoxide | 1 | Σ | 681 | 563 | -119 | 1.211 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 686 | -149 | 1.216 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 324 | -82 | 1.253 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 226 | -64 | 1.284 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 592 | -217 | 1.367 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1125 | -247 | 1.220 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 295 | -71 | 1.240 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 444 | -128 | 1.287 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 208 | 76 | 0.635 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 627 | 387 | 0.383 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.322 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 449 | -151 | 1.335 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1072 | -337 | 1.314 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 366 | -92 | 1.252 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 917 | -250 | 1.272 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 310 | -70 | 1.224 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 663 | -136 | 1.205 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 242 | -70 | 1.288 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 701 | -148 | 1.211 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 256 | -236 | 1.919 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 369 | -286 | 1.774 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 570 | -219 | 1.384 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 328 | -145 | 1.442 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3318 | 456 | 0.863 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3399 | 594 | 0.825 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 800 | -422 | 1.528 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 561 | -133 | 1.237 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 310 | -172 | 1.557 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 213 | -106 | 1.498 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 137 | -87 | 1.630 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 332 | -167 | 1.504 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 278 | -134 | 1.481 | |
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 | 2244 | 623 | 0.722 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 872 | -291 | 1.334 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.440 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 469 | -323 | 1.688 | |
ONNO | NO dimer | 2 | A1 | 239 | 409 | 170 | 0.585 | |
ONNO | NO dimer | 3 | A1 | 135 | 294 | 160 | 0.457 | |
ONNO | NO dimer | 6 | B2 | 429 | 715 | 285 | 0.601 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 509 | 293 | 0.424 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 256 | -214 | 1.836 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 198 | 98 | 0.505 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 321 | -125 | 1.389 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 215 | -62 | 1.287 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 210 | -60 | 1.289 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 840 | -362 | 1.431 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 631 | -379 | 1.600 |