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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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
MP4=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 | 299 | 99 | 0.670 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3577 | 527 | 0.853 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2783 | 983 | 0.647 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 504 | -200 | 1.398 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 119 | -166 | 2.401 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 722 | -174 | 1.241 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 193 | -2767 | 15.319 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 252 | -2708 | 11.746 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 674 | -772 | 2.146 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 766 | -678 | 1.884 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1483 | 757 | 0.490 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1493 | 863 | 0.422 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3103 | 2852 | 0.081 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3113 | 2911 | 0.065 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 115 | -2895 | 26.096 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 758 | -2252 | 3.970 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 980 | -279 | 1.285 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3163 | 2400 | 0.241 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3188 | 3065 | 0.039 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 253 | -140 | 1.551 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 729 | -1323 | 2.816 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 582 | -448 | 1.768 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 391 | -190 | 1.484 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 700 | -2379 | 4.400 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2738 | 554 | 0.798 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 251 | -199 | 1.792 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 1934 | 1212 | 0.374 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 618 | -129 | 1.210 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1861 | 491 | 0.736 | |
CN | Cyano radical | 1 | Σ | 2042 | 2726 | 684 | 0.749 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 172 | -230 | 2.331 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2698 | 503 | 0.814 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3004 | 1154 | 0.616 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 312 | -304 | 1.975 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3362 | 1486 | 0.558 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 792 | 460 | 0.420 | |
C3 | carbon trimer | 3 | Πu | 63 | 207 | 143 | 0.307 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.489 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 510 | 156 | 0.694 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2306 | 1352 | 0.414 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 161 | -55 | 1.345 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1651 | -532 | 1.323 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2284 | 683 | 0.701 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 499 | 191 | 0.618 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.636 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 410 | -130 | 1.316 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3087 | 879 | 0.715 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2144 | 523 | 0.756 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.543 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 471 | 255 | 0.458 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 220 | -250 | 2.133 |