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)/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 211 | -51 | 1.239 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 501 | -203 | 1.405 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 119 | -166 | 2.403 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 726 | -170 | 1.234 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 611 | -127 | 1.209 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 423 | -1019 | 3.411 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 849 | -302 | 1.355 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3108 | 2837 | 0.087 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 256 | -137 | 1.536 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 736 | -1316 | 2.787 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 586 | -444 | 1.757 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 394 | -187 | 1.473 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1083 | -1932 | 2.785 | |
CH2CCH2 | allene | 8 | E | 3086 | 1491 | -1595 | 2.070 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -25 | -86 | -2.441 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 691 | -2388 | 4.455 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 199 | -251 | 2.263 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 588 | -135 | 1.229 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 618 | -129 | 1.209 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 143 | -259 | 2.819 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 279 | -544 | 2.950 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 660 | -372 | 1.564 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1058 | 411 | 0.611 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 501 | -406 | 1.809 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 937 | 445 | 0.525 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.783 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 635 | -469 | 1.738 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 152 | -44 | 1.290 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 28 | 0.691 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 585 | 304 | 0.480 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 547 | 193 | 0.647 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2286 | 1332 | 0.417 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 172 | -44 | 1.256 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1636 | -547 | 1.334 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2263 | 662 | 0.707 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 508 | 200 | 0.606 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 310 | -182 | 1.585 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.316 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3092 | 884 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2247 | 626 | 0.721 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 507 | -1020 | 3.011 | |
ONNO | NO dimer | 3 | A1 | 135 | 224 | 89 | 0.602 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.567 |
INO | Nitrosyl iodide | 2 | A' | 216 | 495 | 279 | 0.437 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 232 | -238 | 2.028 |