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
PBEPBE/6-31+G**
Calculated values were scaled by 0.9886.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.632 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.283 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 105 | -32 | 1.300 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 198 | -61 | 1.307 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 53 | -40 | 1.769 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.222 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.258 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -616 | -700 | -0.136 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 108 | -64 | 1.588 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 117 | -49 | 1.422 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 54 | -14 | 1.257 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.314 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 988 | 524 | 0.470 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.257 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 68 | -23 | 1.337 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.413 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3017 | 2746 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.687 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 13 | -14 | 2.064 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 173 | 114 | 0.341 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.220 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.147 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.731 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 159 | -34 | 1.218 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 340 | -81 | 1.240 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 273 | -62 | 1.229 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 122 | -132 | 2.078 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.241 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 901 | -210 | 1.234 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.454 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 984 | -407 | 1.414 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 313 | 110 | 0.649 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.288 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 783 | -201 | 1.257 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 656 | -159 | 1.241 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.438 | |
C3H6O | Oxetane | 12 | A2 | 986 | 807 | -179 | 1.222 | |
C3H6O | Oxetane | 18 | B1 | 90 | -49 | -139 | -1.825 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 999 | -229 | 1.229 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 164 | 103 | 0.373 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -148 | -372 | -1.518 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.663 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 450 | 155 | 0.655 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.304 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.216 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 147 | -39 | 1.268 |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 214 | -56 | 1.263 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 288 | -162 | 1.561 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 241 | -96 | 1.396 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 259 | -91 | 1.349 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.695 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.336 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 578 | -169 | 1.292 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 532 | -118 | 1.221 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.303 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.562 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 869 | -267 | 1.308 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 156 | -108 | 1.693 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 103 | -255 | 3.460 |
HCCN | cyanomethylene | 5 | Π | 129 | -268 | -397 | -0.480 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 317 | -68 | 1.214 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 319 | -69 | 1.215 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.312 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 229 | -173 | 1.755 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 188 | -145 | 1.772 | |
HClO4 | perchloric acid | 7 | A' | 548 | 448 | -100 | 1.223 | |
HClO4 | perchloric acid | 8 | A' | 405 | 330 | -75 | 1.228 | |
HClO4 | perchloric acid | 11 | A" | 408 | 334 | -74 | 1.221 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 443 | -106 | 1.239 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 483 | -106 | 1.220 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 314 | -91 | 1.290 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1116 | -675 | 1.604 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 156 | -38 | 1.243 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 296 | -81 | 1.274 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 224 | -50 | 1.222 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 431 | -101 | 1.234 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 177 | -51 | 1.286 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 284 | -69 | 1.242 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 306 | 99 | 0.677 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 187 | -55 | 1.292 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 283 | -67 | 1.237 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 281 | -88 | 1.312 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 332 | -83 | 1.248 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 238 | -90 | 1.376 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 342 | -100 | 1.294 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 547 | -139 | 1.254 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 515 | -127 | 1.247 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 311 | -107 | 1.344 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 852 | -251 | 1.295 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 184 | -81 | 1.441 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 129 | 66 | 0.489 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 422 | -132 | 1.313 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 418 | -107 | 1.255 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 289 | -98 | 1.339 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 188 | 79 | 0.579 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 88 | -23 | 1.264 | |
C3 | carbon trimer | 3 | Πu | 63 | 119 | 56 | 0.531 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 242 | -81 | 1.334 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1128 | 378 | 0.665 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 521 | -132 | 1.253 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 554 | 273 | 0.507 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 187 | -63 | 1.335 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1570 | -613 | 1.391 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2172 | 571 | 0.737 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 695 | -167 | 1.240 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.254 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 217 | -56 | 1.258 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 644 | -165 | 1.256 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 940 | -205 | 1.218 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.357 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.821 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.633 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 345 | 109 | 0.683 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.346 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.262 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.367 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.762 | |
H2OH2O | water dimer | 7 | A' | 143 | 212 | 69 | 0.676 | |
H2OH2O | water dimer | 8 | A' | 103 | 176 | 73 | 0.586 | |
H2OH2O | water dimer | 11 | A" | 108 | 184 | 76 | 0.588 | |
H2OH2O | water dimer | 12 | A" | 88 | 146 | 58 | 0.601 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 239 | -136 | 1.569 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 103 | 55 | 0.466 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 381 | -101 | 1.267 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 239 | -80 | 1.333 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 169 | -55 | 1.325 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 406 | -93 | 1.228 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 311 | -101 | 1.327 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.391 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 588 | 273 | 0.536 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 132 | -357 | 3.709 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2183 | 562 | 0.743 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.478 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.587 | |
ONNO | NO dimer | 2 | A1 | 239 | 376 | 137 | 0.636 | |
ONNO | NO dimer | 3 | A1 | 135 | 269 | 134 | 0.501 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 6 | B2 | 429 | 655 | 226 | 0.655 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 145 | 45 | 0.692 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 298 | -108 | 1.362 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 152 | -118 | 1.777 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1030 | -266 | 1.258 |