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
CID/Def2TZVPP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 307 | 107 | 0.652 |
C2H2+ | acetylene cation | 4 | Πg | 572 | 825 | 253 | 0.694 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2644 | 844 | 0.681 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 535 | -169 | 1.315 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 128 | -157 | 2.234 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 206 | -2754 | 14.350 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 264 | -2696 | 11.202 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 706 | -740 | 2.047 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 808 | -636 | 1.788 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1558 | 832 | 0.466 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1564 | 934 | 0.403 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3229 | 2978 | 0.078 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3239 | 3037 | 0.062 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 117 | -2893 | 25.791 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 796 | -2214 | 3.783 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 1032 | -227 | 1.220 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 16 | A" | 961 | 1362 | 401 | 0.706 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3288 | 2525 | 0.232 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3313 | 3190 | 0.037 | |
CHSNH2 | thioformamide | 2 | A' | 3320 | 3722 | 402 | 0.892 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 45 | -15 | 1.337 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -38 | -99 | -1.607 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 751 | -2328 | 4.101 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2710 | 526 | 0.806 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 263 | -187 | 1.709 | |
CF2I2 | difluorodiiodomethane | 7 | B1 | 200 | 304 | 104 | 0.657 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 4148 | 460 | 0.889 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1854 | 484 | 0.739 | |
CN | Cyano radical | 1 | Σ | 2042 | 2641 | 599 | 0.773 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3863 | 547 | 0.858 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 81 | -321 | 4.985 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2666 | 471 | 0.823 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 326 | -497 | 2.524 | |
HNO3 | Nitric acid | 1 | A' | 3550 | 3965 | 415 | 0.895 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2803 | 953 | 0.660 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 738 | -294 | 1.399 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1181 | 534 | 0.548 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 563 | -344 | 1.611 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1118 | 626 | 0.440 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.732 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2500 | 624 | 0.751 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 416 | 151 | 0.637 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -139 | -336 | -1.410 | |
C3 | carbon trimer | 3 | Πu | 63 | 109 | 46 | 0.579 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 660 | 379 | 0.426 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 727 | 373 | 0.487 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1658 | -525 | 1.316 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2295 | 694 | 0.698 | |
HOI | Hypoiodous acid | 1 | A' | 3626 | 4034 | 409 | 0.899 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3138 | 454 | 0.855 | |
Br3- | tribromide anion | 2 | Σu | 214 | 141 | -73 | 1.514 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3028 | 476 | 0.843 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 530 | 222 | 0.581 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 333 | -159 | 1.475 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3317 | 455 | 0.863 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3372 | 567 | 0.832 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 428 | -112 | 1.262 | |
NH2NN+ | hydrazoic acid, protonated | 1 | A' | 3170 | 3574 | 404 | 0.887 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3703 | 423 | 0.886 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3204 | 996 | 0.689 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2457 | 836 | 0.660 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 525 | -1002 | 2.908 | |
ONNO | NO dimer | 1 | A1 | 1868 | 449 | -1419 | 4.160 | |
ONNO | NO dimer | 2 | A1 | 239 | 382 | 143 | 0.626 | |
ONNO | NO dimer | 5 | B2 | 1789 | 878 | -911 | 2.037 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 558 | 342 | 0.387 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 254 | -216 | 1.849 |