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
CCD/STO-3G
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 1 | A' | 3027 | 3450 | 423 | 0.877 | |
CH3SeH | Methane selenol | 9 | A" | 3032 | 3437 | 405 | 0.882 | |
H2CO | Formaldehyde | 1 | A1 | 2782 | 3211 | 429 | 0.866 | |
H2CO | Formaldehyde | 5 | B2 | 2843 | 3335 | 492 | 0.852 | |
CH4 | Methane | 3 | T2 | 3019 | 3480 | 461 | 0.867 | |
C2H6 | Ethane | 7 | Eg | 2969 | 3434 | 465 | 0.865 | |
C2H6 | Ethane | 10 | Eu | 2985 | 3446 | 461 | 0.866 | |
C2H4 | Ethylene | 8 | B2u | 3105 | 3513 | 408 | 0.884 | |
C2H4 | Ethylene | 10 | B3g | 3086 | 3500 | 414 | 0.882 | |
C2H5Br | Ethyl bromide | 1 | A' | 2988 | 3439 | 451 | 0.869 | |
C2H5Br | Ethyl bromide | 3 | A' | 2880 | 3281 | 401 | 0.878 | |
C2H5Br | Ethyl bromide | 12 | A" | 3018 | 3448 | 430 | 0.875 | |
C2H5Br | Ethyl bromide | 13 | A" | 2988 | 3405 | 417 | 0.877 | |
C3H6 | Cyclopropane | 6 | A2" | 3103 | 3511 | 408 | 0.884 | |
C3H6 | Cyclopropane | 12 | E" | 3082 | 3505 | 423 | 0.879 | |
CH2CHCHO | Acrolein | 1 | A' | 3103 | 3507 | 404 | 0.885 | |
CH2CHCHO | Acrolein | 4 | A' | 2800 | 3247 | 447 | 0.862 | |
C3H2N2 | Malononitrile | 9 | B1 | 2968 | 3397 | 429 | 0.874 | |
CH2CHCH3 | Propene | 1 | A' | 3090 | 3505 | 415 | 0.882 | |
CH2CHCH3 | Propene | 2 | A' | 3013 | 3441 | 428 | 0.876 | |
CH2CHCH3 | Propene | 3 | A' | 2991 | 3408 | 417 | 0.878 | |
CH2CHCH3 | Propene | 4 | A' | 2954 | 3366 | 412 | 0.878 | |
CH2CHCH3 | Propene | 15 | A" | 2954 | 3418 | 464 | 0.864 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 471 | -196 | 1.416 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 114 | -79 | 1.689 | |
CH2NN | diazomethane | 6 | B1 | 406 | 288 | -118 | 1.408 | |
CH2NN | diazomethane | 7 | B2 | 3150 | 3563 | 413 | 0.884 | |
C2H5F | fluoroethane | 1 | A' | 3003 | 3447 | 444 | 0.871 | |
C2H5F | fluoroethane | 12 | A" | 3003 | 3448 | 445 | 0.871 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 905 | 497 | 0.451 |
NH2CN | cyanamide | 6 | A' | 487 | 389 | -98 | 1.253 | |
CH3NC | methyl isocyanide | 5 | E | 3014 | 3429 | 415 | 0.879 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 230 | -493 | 3.147 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 5002 | 841 | 0.832 | |
C3H5 | Allyl radical | 1 | A1 | 3114 | 3525 | 412 | 0.883 | |
C3H5 | Allyl radical | 13 | B2 | 3105 | 3524 | 419 | 0.881 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 1430 | 465 | 0.675 | |
NaBr | Sodium Bromide | 1 | Σ | 299 | 477 | 178 | 0.627 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 1492 | 542 | 0.637 |
SOCl2 | thionyl chloride | 4 | A' | 194 | 138 | -56 | 1.403 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 368 | -87 | 1.237 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 213 | -71 | 1.331 | |
H2O | Water | 1 | A1 | 3657 | 2951 | -706 | 1.239 | |
H2O | Water | 3 | B2 | 3756 | 3267 | -489 | 1.150 | |
HN3 | hydrogen azide | 5 | A' | 534 | 424 | -110 | 1.259 | |
HN3 | hydrogen azide | 6 | A" | 607 | 415 | -192 | 1.464 | |
BN | boron nitride | 1 | Σ | 1490 | 2106 | 616 | 0.707 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1437 | -439 | 1.306 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 384 | 143 | 0.628 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 110 | 47 | 0.575 |
Li2O | dilithium oxide | 3 | Πu | 112 | 194 | 82 | 0.576 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -293 | -646 | -1.203 | |
NaLi | lithium sodium | 1 | Σ | 256 | 398 | 141 | 0.644 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 423 | 144 | 0.660 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 571 | 217 | 0.620 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 485 | 327 | 0.325 |