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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/SDD
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 750 | -256 | 1.341 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 314 | -68 | 1.218 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 254 | -54 | 1.212 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 270 | -63 | 1.235 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 800 | -213 | 1.267 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 348 | -148 | 1.423 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 224 | -70 | 1.313 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 242 | -84 | 1.347 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 284 | -112 | 1.393 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 186 | -76 | 1.411 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 339 | -126 | 1.371 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 555 | -225 | 1.405 | |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 114 | -31 | 1.269 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 491 | -213 | 1.433 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 124 | -161 | 2.297 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 599 | -139 | 1.233 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 92 | -80 | 1.861 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 230 | -46 | 1.201 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.235 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 434 | -1008 | 3.321 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 862 | -289 | 1.335 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3061 | 1600 | 0.477 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3153 | 2189 | 0.306 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.734 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 110 | -25 | 1.227 |
KCN | Potassium cyanide | 3 | A' | 139 | 66 | -73 | 2.092 | |
HNCNH | diiminomethane | 8 | B | 890 | 698 | -192 | 1.275 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 139 | -60 | 1.436 |
N2H4 | Hydrazine | 6 | A | 780 | 645 | -135 | 1.209 | |
N2H4 | Hydrazine | 8 | B | 3350 | 3751 | 401 | 0.893 | |
N2H4 | Hydrazine | 12 | B | 966 | 556 | -410 | 1.737 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 61 | -14 | 1.225 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 181 | -62 | 1.342 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1005 | -386 | 1.384 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1279 | 389 | 0.696 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 135 | 74 | 0.451 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 412 | 188 | 0.544 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 715 | -2364 | 4.307 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 799 | -197 | 1.247 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 321 | -129 | 1.404 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 481 | 224 | 0.534 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 245 | -105 | 1.428 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 575 | -172 | 1.298 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 586 | -187 | 1.319 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 412 | -203 | 1.492 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 351 | -174 | 1.497 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 230 | -117 | 1.509 | |
HCO | Formyl radical | 1 | A' | 2434 | 2861 | 427 | 0.851 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 634 | -144 | 1.227 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 482 | -207 | 1.428 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 381 | -152 | 1.400 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 349 | -144 | 1.412 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 245 | -73 | 1.296 | |
CH3SO2NH2 | methanesulfonamide | 15 | A" | 3320 | 3758 | 438 | 0.884 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 325 | -104 | 1.318 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.661 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 213 | -189 | 1.884 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 426 | -92 | 1.216 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1059 | -303 | 1.286 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 817 | -248 | 1.303 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 300 | -198 | 1.660 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1040 | -351 | 1.337 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 375 | -155 | 1.413 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 670 | -146 | 1.218 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 449 | -126 | 1.281 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 412 | -121 | 1.295 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 136 | -38 | 1.275 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 391 | -129 | 1.329 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 345 | -605 | 2.755 |
NH3 | Ammonia | 3 | E | 3444 | 3873 | 429 | 0.889 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 208 | -163 | 1.785 |
GeF4 | Germanium tetrafluoride | 2 | E | 203 | 169 | -34 | 1.200 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 728 | -163 | 1.224 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 381 | -151 | 1.396 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 114 | -114 | 1.997 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 268 | -85 | 1.316 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 395 | -80 | 1.202 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 219 | -57 | 1.260 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 152 | -37 | 1.241 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 1.978 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 615 | -137 | 1.224 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 219 | -109 | 1.497 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 236 | -92 | 1.391 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 315 | -127 | 1.404 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 558 | -232 | 1.416 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 239 | -179 | 1.746 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 600 | -223 | 1.372 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 692 | -253 | 1.366 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 297 | -150 | 1.505 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 739 | -371 | 1.503 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 132 | -28 | 1.209 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 644 | -460 | 1.715 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 217 | 108 | 0.501 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 608 | -147 | 1.242 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -241 | -437 | -0.815 | |
C3 | carbon trimer | 3 | Πu | 63 | 282 | 219 | 0.225 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 505 | 224 | 0.557 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 570 | 216 | 0.621 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 313 | -105 | 1.336 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 290 | -71 | 1.247 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 99 | -57 | 1.569 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 334 | -75 | 1.224 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 255 | -51 | 1.202 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 163 | -53 | 1.329 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1616 | -567 | 1.351 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2237 | 636 | 0.716 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 277 | -78 | 1.279 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 296 | -70 | 1.237 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 874 | -175 | 1.201 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 103 | 34 | 0.671 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 237 | -53 | 1.223 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 599 | -210 | 1.350 | |
HBNH | Boranimine | 5 | Π | 461 | 660 | 199 | 0.698 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 457 | -115 | 1.252 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 216 | 84 | 0.611 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 619 | 379 | 0.388 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 793 | -243 | 1.306 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.314 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1078 | -331 | 1.307 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 966 | -201 | 1.208 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 549 | -130 | 1.237 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 305 | -75 | 1.245 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 239 | -74 | 1.308 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 654 | -194 | 1.297 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 256 | -236 | 1.919 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 392 | -263 | 1.669 | |
AlBr | Aluminum monobromide | 1 | Σ | 375 | 309 | -67 | 1.216 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 513 | -277 | 1.540 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 340 | -134 | 1.395 | |
H2OH2O | water dimer | 6 | A' | 311 | 453 | 142 | 0.687 | |
H2OH2O | water dimer | 7 | A' | 143 | 246 | 103 | 0.581 | |
H2OH2O | water dimer | 8 | A' | 103 | 204 | 101 | 0.505 | |
H2OH2O | water dimer | 10 | A" | 523 | 844 | 321 | 0.620 | |
H2OH2O | water dimer | 11 | A" | 108 | 194 | 86 | 0.555 | |
H2OH2O | water dimer | 12 | A" | 88 | 160 | 72 | 0.550 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3281 | 419 | 0.872 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3342 | 537 | 0.839 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 802 | -420 | 1.523 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 535 | -159 | 1.297 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 303 | -179 | 1.590 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 199 | -120 | 1.601 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 135 | -89 | 1.656 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 328 | -171 | 1.522 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 264 | -148 | 1.561 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 373 | -167 | 1.446 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3712 | 432 | 0.884 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3132 | 924 | 0.705 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2280 | 659 | 0.711 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 942 | -221 | 1.235 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.430 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 484 | -309 | 1.639 | |
ONNO | NO dimer | 2 | A1 | 239 | 429 | 189 | 0.558 | |
ONNO | NO dimer | 3 | A1 | 135 | 314 | 179 | 0.429 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 189 | 72 | 0.620 |
ONNO | NO dimer | 6 | B2 | 429 | 718 | 288 | 0.598 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 521 | 305 | 0.415 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 260 | -210 | 1.810 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 559 | -140 | 1.251 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 237 | 137 | 0.421 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 212 | -65 | 1.308 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 208 | -62 | 1.298 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4107 | 413 | 0.899 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 859 | -343 | 1.399 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 563 | -447 | 1.794 |