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
CCSD/6-311G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.586 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 94 | 33 | 0.646 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 492 | -212 | 1.432 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.344 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 739 | -157 | 1.213 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 599 | -139 | 1.232 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 137 | -35 | 1.254 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 202 | -2758 | 14.654 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 257 | -2703 | 11.530 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 676 | -770 | 2.139 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 790 | -654 | 1.828 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1507 | 781 | 0.482 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1510 | 880 | 0.417 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3130 | 2879 | 0.080 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3137 | 2935 | 0.064 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 121 | -2889 | 24.845 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 784 | -2226 | 3.839 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 1014 | -245 | 1.242 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3187 | 2424 | 0.239 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3209 | 3086 | 0.038 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 66 | -327 | 5.955 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.564 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -60 | -121 | -1.011 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -71 | -521 | -6.367 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 268 | -69 | 1.258 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3745 | 429 | 0.885 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -136 | -538 | -2.964 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 682 | -350 | 1.514 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1089 | 442 | 0.594 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 520 | -387 | 1.746 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1008 | 516 | 0.488 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 1.982 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.252 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 795 | -309 | 1.388 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -68 | -264 | -2.887 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 580 | 299 | 0.484 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 878 | 572 | 0.348 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1665 | -518 | 1.311 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2303 | 702 | 0.695 | |
Br3- | tribromide anion | 2 | Σu | 214 | 171 | -43 | 1.255 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 496 | 188 | 0.621 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 316 | -176 | 1.557 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 417 | -123 | 1.296 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3111 | 903 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2321 | 700 | 0.699 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 351 | -139 | 1.398 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 526 | -1001 | 2.902 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 106 | 0.692 | |
ONNO | NO dimer | 3 | A1 | 135 | 327 | 192 | 0.412 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.508 |
ONNO | NO dimer | 6 | B2 | 429 | 717 | 288 | 0.598 |