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
MP4/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
H2CO | Formaldehyde | 5 | B2 | 2843 | 3287 | 444 | 0.865 | |
CH4 | Methane | 3 | T2 | 3019 | 3504 | 485 | 0.862 | |
C2H6 | Ethane | 5 | A2u | 2896 | 3299 | 403 | 0.878 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3455 | 486 | 0.859 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3467 | 482 | 0.861 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3538 | 433 | 0.878 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3525 | 439 | 0.875 | |
C2H5Br | Ethyl bromide | 1 | A' | 2988 | 3460 | 472 | 0.864 | |
C2H5Br | Ethyl bromide | 3 | A' | 2880 | 3298 | 418 | 0.873 | |
C2H5Br | Ethyl bromide | 12 | A" | 3018 | 3467 | 449 | 0.870 | |
C2H5Br | Ethyl bromide | 13 | A" | 2988 | 3423 | 435 | 0.873 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3530 | 427 | 0.879 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3524 | 442 | 0.875 | |
CH2CHCHO | Acrolein | 1 | A' | 3103 | 3525 | 422 | 0.880 | |
CH2CHCHO | Acrolein | 2 | A' | 3028 | 3436 | 408 | 0.881 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3529 | 439 | 0.876 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3461 | 448 | 0.871 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3427 | 436 | 0.873 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3383 | 429 | 0.873 | |
CH2CHCH3 | Propene | 5 | A' | 2871 | 3287 | 416 | 0.874 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3437 | 483 | 0.860 | |
CO2 | Carbon dioxide | 1 | Σg | 1333 | 1051 | -282 | 1.269 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 468 | -199 | 1.426 | |
CH2NN | diazomethane | 6 | B1 | 406 | 84 | -322 | 4.815 | |
CH2NN | diazomethane | 7 | B2 | 3150 | 3576 | 426 | 0.881 | |
C2H5F | fluoroethane | 1 | A' | 3003 | 3466 | 463 | 0.866 | |
C2H5F | fluoroethane | 12 | A" | 3003 | 3466 | 463 | 0.866 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 887 | 479 | 0.460 |
NH2CN | cyanamide | 6 | A' | 487 | 403 | -84 | 1.209 | |
C6H6 | Fulvene | 2 | A1 | 3051 | 3458 | 407 | 0.882 | |
C2H3Br | vinyl bromide | 1 | A' | 3112 | 3531 | 419 | 0.881 | |
CO | Carbon monoxide | 1 | Σ | 2143 | 1455 | -688 | 1.473 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 166 | -104 | 1.622 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 450 | -273 | 1.607 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 5044 | 883 | 0.825 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3545 | 431 | 0.878 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3545 | 440 | 0.876 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 422 | -96 | 1.228 | |
NaBr | Sodium Bromide | 1 | Σ | 299 | 477 | 178 | 0.627 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1485 | 535 | 0.640 |
H2O | Water | 2 | A1 | 1595 | 2047 | 452 | 0.779 | |
BN | boron nitride | 1 | Σ | 1490 | 2226 | 736 | 0.669 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 61 | -51 | 1.842 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -416 | -769 | -0.848 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 421 | 142 | 0.663 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 577 | 223 | 0.614 | |
CSe | Carbon monoselenide | 1 | Σ | 1026 | 531 | -494 | 1.930 |