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 CID/cc-pVDZ
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 320 120 0.625
HCN+ hydrogen cyanide cation 2 Σ 1800 2588 788 0.695
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.550
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 2976 2705 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 190 -2770 15.599
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 242 -2718 12.222
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 641 -805 2.256
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 740 -704 1.951
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1412 686 0.514
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1420 790 0.444
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2968 2717 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2974 2772 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.454
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 730 -2280 4.121
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 939 -320 1.340
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3027 2264 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3048 2925 0.040
CHSNH2 thioformamide 12 A" 393 256 -137 1.535
C3F6 hexafluoropropene 21 A" 60 39 -21 1.539
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 675 -2403 4.558
H2CS- thioformaldehyde anion 4 B1 450 -154 -604 -2.921
CH2Cl chloromethyl radical 4 B1 402 -250 -652 -1.609
HN3+ Hydrazoic acid cation 2 A' 1850 2672 822 0.692
NF3 Nitrogen trifluoride 1 A1 1032 658 -374 1.567
NF3 Nitrogen trifluoride 2 A1 647 1054 407 0.614
NF3 Nitrogen trifluoride 3 E 907 503 -404 1.802
NF3 Nitrogen trifluoride 4 E 492 988 496 0.498
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.948
NO Nitric oxide 1 Σ 1876 2609 733 0.719
SiC2 Silicon dicarbide 3 B2 196 -238 -434 -0.825
C3 carbon trimer 3 Πu 63 126 62 0.504
S3 Sulfur trimer 2 A1 281 584 303 0.481
SiH2D2 silane-d2 6 B1 2183 1523 -660 1.433
SiH2D2 silane-d2 8 B2 1601 2108 507 0.759
B5H9 pentaborane9 13 B1 240 577 337 0.416
B5H9 pentaborane9 16 B2 1036 766 -270 1.352
B5H9 pentaborane9 18 B2 600 447 -153 1.342
B5H9 pentaborane9 22 E 1409 1034 -375 1.362
OPCl Phosphorus oxychloride 2 A' 308 474 166 0.650
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.667
CHFCl Chlorofluoromethyl radical 6 A 540 388 -152 1.392
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2257 636 0.718
SNO Nitrogen oxide sulfide 1 A' 1527 489 -1038 3.124
ONNO NO dimer 1 A1 1868 391 -1477 4.776
ONNO NO dimer 5 B2 1789 774 -1015 2.313
NSO sulfinyl amidogen 2 A' 1010 686 -324 1.472