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
CISD/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 306 | 106 | 0.653 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 91 | 30 | 0.668 | |
C2H2+ | acetylene cation | 4 | Πg | 572 | 819 | 247 | 0.698 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2486 | 686 | 0.724 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 535 | -169 | 1.317 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 127 | -158 | 2.237 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 439 | -1003 | 3.283 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 882 | -269 | 1.305 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3211 | 2940 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 206 | -2754 | 14.370 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 264 | -2696 | 11.217 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 705 | -741 | 2.052 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 806 | -638 | 1.793 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1557 | 831 | 0.466 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1563 | 933 | 0.403 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3226 | 2975 | 0.078 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3237 | 3035 | 0.062 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 117 | -2893 | 25.824 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 795 | -2215 | 3.785 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 1031 | -228 | 1.221 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3285 | 2522 | 0.232 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3311 | 3188 | 0.037 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 45 | -15 | 1.337 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -38 | -99 | -1.624 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 750 | -2329 | 4.105 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 250 | -200 | 1.797 | |
CF2I2 | difluorodiiodomethane | 7 | B1 | 200 | 304 | 104 | 0.658 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4132 | 445 | 0.892 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1813 | 443 | 0.755 | |
CN | Cyano radical | 1 | Σ | 2042 | 2447 | 405 | 0.835 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3852 | 536 | 0.861 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 63 | -339 | 6.360 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 325 | -498 | 2.532 | |
HNO3 | Nitric acid | 1 | A' | 3550 | 3959 | 409 | 0.897 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2642 | 792 | 0.700 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 735 | -297 | 1.404 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1177 | 530 | 0.550 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 561 | -346 | 1.618 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1109 | 617 | 0.444 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.732 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2413 | 537 | 0.778 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -109 | -306 | -1.794 | |
C3 | carbon trimer | 3 | Πu | 63 | 107 | 43 | 0.595 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 657 | 376 | 0.427 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 726 | 372 | 0.488 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1655 | -528 | 1.319 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2290 | 689 | 0.699 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3123 | 439 | 0.859 | |
Br3- | tribromide anion | 2 | Σu | 214 | 142 | -72 | 1.506 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3023 | 471 | 0.844 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 529 | 221 | 0.582 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 332 | -160 | 1.480 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3302 | 440 | 0.867 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3349 | 544 | 0.837 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 427 | -113 | 1.265 | |
NH2NN+ | hydrazoic acid, protonated | 1 | A' | 3170 | 3571 | 401 | 0.888 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3700 | 420 | 0.886 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3201 | 993 | 0.690 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2447 | 826 | 0.662 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 525 | -1002 | 2.909 | |
ONNO | NO dimer | 1 | A1 | 1868 | 454 | -1414 | 4.111 | |
ONNO | NO dimer | 2 | A1 | 239 | 382 | 142 | 0.627 | |
ONNO | NO dimer | 5 | B2 | 1789 | 876 | -913 | 2.043 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 556 | 340 | 0.388 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 254 | -216 | 1.854 |