return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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