Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
PBEPBEultrafine/cc-pVTZ
Calculated values were scaled by 0.9931.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.671 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 190 | -72 | 1.383 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 187 | -102 | 1.542 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.571 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.219 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.256 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.238 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.519 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.408 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2939 | 1478 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3011 | 2740 | 0.090 | |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 225 | -52 | 1.231 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.695 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 323 | -70 | 1.215 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.728 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1005 | -386 | 1.384 | |
C3H6O | Oxetane | 12 | A2 | 986 | 808 | -178 | 1.220 | |
C3H6O | Oxetane | 18 | B1 | 90 | 7 | -82 | 12.038 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 997 | -231 | 1.232 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -221 | -445 | -1.013 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 205 | -43 | 1.210 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.724 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.305 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 163 | -287 | 2.764 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 264 | -86 | 1.326 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 574 | -173 | 1.301 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -284 | -656 | -1.307 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.562 |
HCCN | cyanomethylene | 5 | Π | 129 | -247 | -376 | -0.522 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 208 | -194 | 1.936 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1132 | -659 | 1.583 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 10 | -62 | 7.214 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 262 | -66 | 1.250 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 329 | -89 | 1.272 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 848 | -256 | 1.302 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 193 | -72 | 1.375 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 311 | -76 | 1.244 | |
C3 | carbon trimer | 3 | Πu | 63 | -56 | -120 | -1.129 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.530 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.490 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2168 | 567 | 0.738 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 697 | -165 | 1.238 | |
HSSSH | trisulfane | 5 | A' | 240 | 194 | -46 | 1.235 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 156 | -34 | 1.216 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.283 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 939 | -206 | 1.219 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 648 | -179 | 1.276 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 577 | -208 | 1.360 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.620 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 410 | -252 | 1.616 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 351 | 115 | 0.673 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 369 | -78 | 1.212 | |
B2H6 | Diborane | 14 | B2u | 369 | 304 | -65 | 1.213 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.272 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1015 | -394 | 1.388 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 476 | 168 | 0.647 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.722 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -125 | 1.499 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 101 | 54 | 0.472 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.376 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 301 | -188 | 1.627 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2193 | 572 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.481 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
ONNO | NO dimer | 2 | A1 | 239 | 388 | 148 | 0.617 | |
ONNO | NO dimer | 3 | A1 | 135 | 279 | 144 | 0.482 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.494 |
ONNO | NO dimer | 6 | B2 | 429 | 669 | 240 | 0.642 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 66 | -34 | 1.507 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 296 | -110 | 1.372 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 155 | -115 | 1.743 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 169 | -43 | 1.255 |