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
CCSD(T)/6-311G**
Calculated values were scaled by 0.9647.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 328 | 128 | 0.610 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.292 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 90 | 29 | 0.675 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 465 | -239 | 1.515 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.480 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 702 | -194 | 1.276 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 559 | -179 | 1.319 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.274 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 367 | -320 | 1.872 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.247 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.526 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.399 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2997 | 2726 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.368 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.115 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 639 | -807 | 2.263 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 746 | -698 | 1.937 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1439 | 713 | 0.504 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1443 | 813 | 0.436 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3002 | 2751 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3009 | 2807 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 117 | -2893 | 25.812 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 749 | -2261 | 4.017 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 966 | -293 | 1.303 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3059 | 2296 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3080 | 2957 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -144 | -537 | -2.726 | |
C5H8 | Bicyclo[1.1.1]pentane | 2 | A1' | 2887 | 1507 | -1380 | 1.915 | |
C5H8 | Bicyclo[1.1.1]pentane | 3 | A1' | 1509 | 1093 | -416 | 1.381 | |
C5H8 | Bicyclo[1.1.1]pentane | 4 | A1' | 1107 | 885 | -221 | 1.250 | |
CH2NN | diazomethane | 6 | B1 | 406 | 274 | -132 | 1.483 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 699 | 291 | 0.583 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1018 | -373 | 1.367 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 704 | -1348 | 2.916 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 564 | -466 | 1.827 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 379 | -202 | 1.534 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1035 | -1980 | 2.913 | |
CH2CCH2 | allene | 8 | E | 3086 | 1433 | -1653 | 2.153 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -55 | -116 | -1.116 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 258 | -414 | 2.602 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 650 | -2429 | 4.738 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 217 | -78 | 1.361 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.355 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -116 | -566 | -3.883 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 220 | -117 | 1.535 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 371 | 114 | 0.692 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -143 | -545 | -2.812 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 633 | -399 | 1.630 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1012 | 365 | 0.640 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 482 | -425 | 1.881 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 910 | 418 | 0.541 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.103 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 59 | -61 | 2.042 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 304 | -114 | 1.375 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 659 | -445 | 1.676 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.440 |
Li2O | dilithium oxide | 3 | Πu | 112 | 56 | -56 | 2.009 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 83 | -113 | 2.361 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 212 | -111 | 1.523 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 522 | 241 | 0.538 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2244 | 1290 | 0.425 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1602 | -581 | 1.363 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2216 | 615 | 0.722 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 536 | -134 | 1.249 | |
B5H9 | pentaborane9 | 12 | B1 | 741 | 586 | -155 | 1.265 | |
B5H9 | pentaborane9 | 14 | B2 | 2610 | 1638 | -972 | 1.593 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 459 | -577 | 2.255 | |
B5H9 | pentaborane9 | 19 | E | 2610 | 1874 | -736 | 1.393 | |
B5H9 | pentaborane9 | 21 | E | 1634 | 1061 | -573 | 1.541 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 906 | -503 | 1.556 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.675 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.361 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2978 | 770 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2164 | 543 | 0.749 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 503 | -1024 | 3.036 | |
ONNO | NO dimer | 3 | A1 | 135 | 87 | -48 | 1.548 |