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
CCSD(T)/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.676 |
CH3CCH | propyne | 10 | E | 328 | 256 | -72 | 1.279 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1067 | -1948 | 2.824 | |
CH2CCH2 | allene | 8 | E | 3086 | 1465 | -1621 | 2.107 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -112 | -173 | -0.543 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 412 | -93 | 1.225 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -111 | -513 | -3.621 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 625 | -407 | 1.652 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1007 | 360 | 0.643 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 475 | -432 | 1.909 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 881 | 389 | 0.558 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 660 | -444 | 1.673 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -196 | -392 | -1.001 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -269 | -592 | -1.201 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 81 | -79 | 1.966 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 550 | 269 | 0.511 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1612 | -571 | 1.354 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2229 | 628 | 0.718 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3002 | 450 | 0.850 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 642 | -167 | 1.261 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 368 | -79 | 1.213 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3078 | 870 | 0.717 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2209 | 588 | 0.734 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 501 | -1027 | 3.051 | |
ONNO | NO dimer | 3 | A1 | 135 | 210 | 75 | 0.641 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 202 | 85 | 0.580 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 80 | -20 | 1.255 |