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
BLYP/aug-cc-pVDZ
Calculated values were scaled by 0.9981.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 184 | 71 | 0.615 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 189 | -51 | 1.268 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 102 | -35 | 1.348 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 103 | -23 | 1.218 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 56 | -37 | 1.674 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.670 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 558 | -114 | 1.205 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 575 | -128 | 1.223 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 409 | -87 | 1.213 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 241 | -53 | 1.218 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 256 | -70 | 1.272 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 311 | -85 | 1.274 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 175 | -87 | 1.501 | |
C2H2 | Acetylene | 4 | Πg | 612 | 476 | -136 | 1.286 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 676 | -161 | 1.238 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.582 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 223 | -53 | 1.240 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 126 | -40 | 1.319 |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.288 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.253 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 98 | -20 | 1.209 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 70 | -21 | 1.308 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.503 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.423 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3012 | 2741 | 0.090 | |
C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.269 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.217 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.085 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 97 | 32 | 0.672 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.217 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 114 | -140 | 2.233 |
C2H2N2O | Furazan | 15 | B2 | 888 | 697 | -191 | 1.274 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 195 | -48 | 1.247 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 945 | -446 | 1.473 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 62 | -28 | 1.453 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 309 | 106 | 0.657 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3460 | 860 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.282 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 789 | -195 | 1.248 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 656 | -159 | 1.241 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.466 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 220 | -151 | 1.683 | |
C3H6O | Oxetane | 12 | A2 | 986 | 809 | -177 | 1.218 | |
C3H6O | Oxetane | 18 | B1 | 90 | 38 | -52 | 2.360 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 952 | -276 | 1.290 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -12 | -73 | -5.109 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -284 | -508 | -0.789 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 655 | -2424 | 4.703 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.230 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 490 | -137 | 1.279 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 139 | -47 | 1.335 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 96 | -21 | 1.216 |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.363 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 114 | -24 | 1.214 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 298 | -152 | 1.509 | |
CH2CHSH | Ethenethiol | 5 | A' | 1603 | 3063 | 1460 | 0.523 | |
CH2ClCCCl | 1,3-dichloropropyne | 8 | A' | 424 | 338 | -86 | 1.254 | |
CH2ClCCCl | 1,3-dichloropropyne | 10 | A' | 89 | 69 | -20 | 1.289 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 226 | -111 | 1.490 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 150 | -113 | 1.749 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 286 | -59 | 1.206 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 251 | -99 | 1.395 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 562 | -185 | 1.329 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 125 | -49 | 1.395 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 631 | -143 | 1.226 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 505 | -110 | 1.218 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 422 | -103 | 1.243 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 284 | -63 | 1.223 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 394 | 160 | 0.594 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 870 | -266 | 1.306 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 185 | -79 | 1.428 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 110 | -248 | 3.251 |
C3H3 | Propargyl radical | 7 | B1 | 490 | 373 | -117 | 1.314 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 426 | -107 | 1.253 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 401 | -92 | 1.230 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 260 | -58 | 1.224 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 339 | -90 | 1.266 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 287 | 97 | 0.663 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 256 | -104 | 1.405 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 209 | -193 | 1.927 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 436 | -94 | 1.215 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 845 | -216 | 1.255 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 574 | -141 | 1.246 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 408 | -141 | 1.345 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1041 | -274 | 1.263 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 444 | -145 | 1.328 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 288 | -117 | 1.406 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 144 | -30 | 1.204 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 426 | -94 | 1.222 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 659 | -172 | 1.261 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 440 | -108 | 1.246 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 298 | -80 | 1.269 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 713 | -168 | 1.236 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 451 | -107 | 1.238 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 408 | -98 | 1.239 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 161 | -37 | 1.233 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 393 | -94 | 1.239 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 280 | -64 | 1.227 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 409 | -123 | 1.302 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 176 | -52 | 1.298 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 270 | -83 | 1.309 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 220 | -48 | 1.218 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 175 | -67 | 1.387 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 279 | -71 | 1.255 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 722 | -174 | 1.241 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 664 | -159 | 1.239 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 446 | -116 | 1.261 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 432 | -119 | 1.275 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 417 | -101 | 1.241 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 296 | -94 | 1.318 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.242 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 274 | -95 | 1.347 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 259 | -53 | 1.206 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 321 | -94 | 1.295 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 214 | -114 | 1.535 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 319 | -123 | 1.386 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 532 | -154 | 1.289 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 476 | -101 | 1.213 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 314 | -94 | 1.298 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 165 | -53 | 1.318 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 223 | -59 | 1.263 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 485 | -101 | 1.208 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 299 | -89 | 1.299 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 295 | -67 | 1.228 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 377 | -89 | 1.236 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 364 | -97 | 1.266 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 494 | -148 | 1.299 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 486 | -106 | 1.218 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 73 | -27 | 1.371 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 230 | -52 | 1.224 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 296 | -122 | 1.411 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 365 | -83 | 1.226 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 885 | -225 | 1.254 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 823 | -281 | 1.341 | |
S8 | Octasulfur | 3 | B1 | 411 | 279 | -132 | 1.476 | |
S8 | Octasulfur | 10 | E3 | 437 | 331 | -106 | 1.319 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 168 | -97 | 1.574 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -114 | -310 | -1.726 | |
C3 | carbon trimer | 3 | Πu | 63 | -145 | -208 | -0.438 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -204 | -527 | -1.585 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 116 | -44 | 1.375 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1101 | 351 | 0.682 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 509 | -144 | 1.284 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 340 | -79 | 1.232 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 535 | 254 | 0.525 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 290 | -71 | 1.243 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 191 | -59 | 1.306 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 327 | -82 | 1.250 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 388 | -94 | 1.241 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 270 | -66 | 1.244 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 292 | -63 | 1.217 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 297 | -69 | 1.231 | |
Br3- | tribromide anion | 2 | Σu | 214 | 175 | -39 | 1.221 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 240 | -50 | 1.210 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 599 | -210 | 1.350 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 355 | -92 | 1.258 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 102 | -30 | 1.295 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 449 | -151 | 1.337 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1038 | -371 | 1.357 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 443 | 135 | 0.695 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 265 | -227 | 1.855 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.667 | |
H2OH2O | water dimer | 11 | A" | 108 | 156 | 48 | 0.693 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 568 | -126 | 1.221 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 354 | -128 | 1.360 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 225 | -94 | 1.416 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 157 | -67 | 1.426 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 389 | -110 | 1.282 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 281 | -131 | 1.466 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 380 | -160 | 1.422 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 331 | -158 | 1.475 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2170 | 549 | 0.747 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.451 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.616 | |
ONNO | NO dimer | 2 | A1 | 239 | 368 | 129 | 0.650 | |
ONNO | NO dimer | 3 | A1 | 135 | 253 | 118 | 0.532 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 6 | B2 | 429 | 640 | 211 | 0.671 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 72 | -28 | 1.391 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 291 | -115 | 1.395 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 150 | -120 | 1.795 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 152 | -60 | 1.393 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 241 | -59 | 1.243 |