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
CISD/cc-pVTZ
Calculated values were scaled by 0.9298.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.698 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2312 | 512 | 0.779 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.403 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2984 | 2713 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.541 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 245 | -2715 | 12.100 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 653 | -793 | 2.216 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 747 | -697 | 1.932 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1446 | 720 | 0.502 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1453 | 823 | 0.434 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2995 | 2744 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3003 | 2801 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 109 | -2901 | 27.717 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 741 | -2269 | 4.062 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 957 | -302 | 1.315 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3049 | 2286 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3072 | 2949 | 0.040 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 42 | -18 | 1.426 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -46 | -107 | -1.326 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 694 | -2385 | 4.439 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 205 | -245 | 2.196 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 456 | -150 | 1.330 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -76 | -478 | -5.261 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2455 | 605 | 0.754 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 684 | -348 | 1.510 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1099 | 452 | 0.589 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 521 | -386 | 1.740 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1039 | 547 | 0.474 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.010 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 3240 | 2295 | 0.292 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | -300 | -748 | -1.490 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 4192 | 3082 | 0.265 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -116 | -312 | -1.698 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 606 | 325 | 0.464 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1536 | -647 | 1.421 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2125 | 524 | 0.753 | |
Br3- | tribromide anion | 2 | Σu | 214 | 143 | -71 | 1.494 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.629 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 306 | -186 | 1.608 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2276 | 655 | 0.712 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 489 | -1038 | 3.124 | |
ONNO | NO dimer | 1 | A1 | 1868 | 418 | -1451 | 4.475 | |
ONNO | NO dimer | 2 | A1 | 239 | 357 | 117 | 0.671 | |
ONNO | NO dimer | 5 | B2 | 1789 | 814 | -975 | 2.199 |