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
QCISD(T)/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 212 | -50 | 1.239 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2470 | 1710 | 0.308 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 500 | -204 | 1.407 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.405 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 726 | -170 | 1.234 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 610 | -128 | 1.211 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 194 | -2766 | 15.275 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 251 | -2709 | 11.804 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 665 | -781 | 2.173 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 761 | -683 | 1.899 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1486 | 760 | 0.489 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1494 | 864 | 0.422 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3107 | 2856 | 0.081 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3119 | 2917 | 0.065 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.760 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 760 | -2250 | 3.960 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 978 | -281 | 1.287 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3166 | 2403 | 0.241 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3192 | 3069 | 0.039 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 734 | -1318 | 2.794 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 585 | -445 | 1.761 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 394 | -187 | 1.476 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1082 | -1933 | 2.787 | |
CH2CCH2 | allene | 8 | E | 3086 | 1490 | -1596 | 2.071 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -18 | -79 | -3.335 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 275 | -397 | 2.440 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 690 | -2389 | 4.465 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 193 | -257 | 2.326 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1799 | 1076 | 0.402 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 616 | -131 | 1.212 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 137 | -265 | 2.935 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 279 | -544 | 2.947 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 654 | -378 | 1.578 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1045 | 398 | 0.619 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 498 | -409 | 1.820 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 930 | 438 | 0.529 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.785 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 596 | -508 | 1.853 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 64 | -18 | 1.276 |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 162 | -34 | 1.213 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 100 | -60 | 1.594 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 579 | 298 | 0.485 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 545 | 191 | 0.650 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 171 | -45 | 1.263 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1636 | -547 | 1.334 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2263 | 662 | 0.708 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 674 | -135 | 1.200 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.319 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3091 | 883 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2241 | 620 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 343 | -147 | 1.427 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 503 | -1024 | 3.037 | |
ONNO | NO dimer | 3 | A1 | 135 | 228 | 93 | 0.591 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.566 |
INO | Nitrosyl iodide | 2 | A' | 216 | 493 | 277 | 0.438 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 229 | -241 | 2.052 |