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)=FULL/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 297 | 97 | 0.673 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 503 | -201 | 1.401 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 119 | -166 | 2.396 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 721 | -175 | 1.242 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.413 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 737 | -1315 | 2.783 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 587 | -443 | 1.753 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 395 | -186 | 1.471 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1085 | -1930 | 2.780 | |
CH2CCH2 | allene | 8 | E | 3086 | 1497 | -1589 | 2.062 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 703 | -2375 | 4.377 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 224 | -226 | 2.012 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 511 | -211 | 1.414 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 184 | -218 | 2.187 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 661 | -371 | 1.560 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1053 | 406 | 0.614 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 504 | -403 | 1.801 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 943 | 451 | 0.521 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.814 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 640 | -464 | 1.725 | |
C3 | carbon trimer | 3 | Πu | 63 | 119 | 56 | 0.532 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.478 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 553 | 199 | 0.641 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2297 | 1343 | 0.415 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 172 | -44 | 1.256 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1645 | -538 | 1.327 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2275 | 674 | 0.704 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 510 | 202 | 0.604 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 311 | -181 | 1.581 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 411 | -129 | 1.313 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3093 | 885 | 0.714 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2255 | 634 | 0.719 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 508 | -285 | 1.561 | |
ONNO | NO dimer | 3 | A1 | 135 | 229 | 94 | 0.588 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 210 | 93 | 0.556 |
INO | Nitrosyl iodide | 2 | A' | 216 | 496 | 280 | 0.436 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 232 | -238 | 2.022 |