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
CID/cc-pVDZ
Calculated values were scaled by 0.924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 320 | 120 | 0.625 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2588 | 788 | 0.695 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.550 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.411 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2976 | 2705 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.599 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.222 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 641 | -805 | 2.256 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 740 | -704 | 1.951 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1412 | 686 | 0.514 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1420 | 790 | 0.444 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2968 | 2717 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2974 | 2772 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.454 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 730 | -2280 | 4.121 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 939 | -320 | 1.340 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3027 | 2264 | 0.252 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3048 | 2925 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 256 | -137 | 1.535 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.539 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 675 | -2403 | 4.558 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -154 | -604 | -2.921 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -250 | -652 | -1.609 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2672 | 822 | 0.692 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 658 | -374 | 1.567 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1054 | 407 | 0.614 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 503 | -404 | 1.802 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 988 | 496 | 0.498 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 37 | -35 | 1.948 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2609 | 733 | 0.719 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -238 | -434 | -0.825 | |
C3 | carbon trimer | 3 | Πu | 63 | 126 | 62 | 0.504 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 584 | 303 | 0.481 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1523 | -660 | 1.433 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2108 | 507 | 0.759 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 577 | 337 | 0.416 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.352 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 447 | -153 | 1.342 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1034 | -375 | 1.362 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 474 | 166 | 0.650 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.667 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.392 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2257 | 636 | 0.718 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 489 | -1038 | 3.124 | |
ONNO | NO dimer | 1 | A1 | 1868 | 391 | -1477 | 4.776 | |
ONNO | NO dimer | 5 | B2 | 1789 | 774 | -1015 | 2.313 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 686 | -324 | 1.472 |