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
CCD/cc-pVTZ
Calculated values were scaled by 0.9337.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 287 | 87 | 0.697 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2546 | 746 | 0.707 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -79 | -368 | -3.647 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 185 | -2775 | 15.992 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 239 | -2721 | 12.389 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 642 | -804 | 2.254 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 735 | -709 | 1.966 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1407 | 681 | 0.516 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1414 | 784 | 0.446 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2926 | 2675 | 0.086 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2935 | 2733 | 0.069 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.443 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 723 | -2287 | 4.164 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 931 | -328 | 1.352 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 2979 | 2216 | 0.256 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3002 | 2879 | 0.041 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -83 | 1.782 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 62 | 35 | 0.438 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 153 | 94 | 0.386 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 292 | -101 | 1.345 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.562 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 634 | 226 | 0.644 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 995 | -396 | 1.398 | |
C3H6O | Oxetane | 18 | B1 | 90 | 33 | -57 | 2.704 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -49 | -110 | -1.251 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 665 | -2414 | 4.633 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 223 | -227 | 2.019 | |
CN | Cyano radical | 1 | Σ | 2042 | 2516 | 474 | 0.812 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2247 | 406 | 0.819 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 731 | 360 | 0.508 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 465 | -141 | 1.303 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 392 | 158 | 0.596 |
HCCN | cyanomethylene | 5 | Π | 129 | -361 | -490 | -0.357 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.661 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 89 | -313 | 4.498 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3057 | 1266 | 0.586 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2760 | 910 | 0.670 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 35 | -37 | 2.033 | |
O3 | Ozone | 3 | B2 | 1042 | 1566 | 524 | 0.665 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2529 | 653 | 0.742 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 130 | 67 | 0.483 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 415 | 135 | 0.676 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1831 | 829 | 0.547 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -93 | -290 | -2.104 | |
C3 | carbon trimer | 3 | Πu | 63 | 99 | 35 | 0.644 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 583 | 302 | 0.482 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1532 | -651 | 1.425 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2120 | 519 | 0.755 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 208 | -119 | 1.571 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 579 | 339 | 0.414 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 454 | -146 | 1.321 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1028 | -381 | 1.371 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.648 | |
F3- | trifluoride anion | 2 | Σu | 550 | 280 | -270 | 1.962 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -121 | 1.473 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 24 | -24 | 2.018 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.387 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2914 | 706 | 0.758 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2199 | 578 | 0.737 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 484 | -1043 | 3.156 | |
ONNO | NO dimer | 2 | A1 | 239 | 360 | 121 | 0.664 | |
ONNO | NO dimer | 3 | A1 | 135 | 317 | 183 | 0.424 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 218 | 101 | 0.537 |
ONNO | NO dimer | 6 | B2 | 429 | 713 | 284 | 0.602 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 558 | 178 | 0.682 |