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/cc-pVTZ
Calculated values were scaled by 0.9337.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.697
HCN+ hydrogen cyanide cation 2 Σ 1800 2546 746 0.707
CHONH2 formamide 12 torsion A" 289 -79 -368 -3.647
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 185 -2775 15.992
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 239 -2721 12.389
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 642 -804 2.254
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 735 -709 1.966
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1407 681 0.516
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1414 784 0.446
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2926 2675 0.086
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2935 2733 0.069
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 106 -2904 28.443
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 723 -2287 4.164
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 931 -328 1.352
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 2979 2216 0.256
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3002 2879 0.041
C3H6O 2-Propen-1-ol 24 A 188 106 -83 1.782
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.438
CH2ClCHO chloroacetaldehyde 15 A" 59 153 94 0.386
CHSNH2 thioformamide 12 A" 393 292 -101 1.345
C3F6 hexafluoropropene 21 A" 60 38 -22 1.562
NH2CN cyanamide 5 torsion A' 408 634 226 0.644
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 995 -396 1.398
C3H6O Oxetane 18 B1 90 33 -57 2.704
C3O2 Carbon suboxide 7 Πu 61 -49 -110 -1.251
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.633
H2CS- thioformaldehyde anion 4 B1 450 223 -227 2.019
CN Cyano radical 1 Σ 2042 2516 474 0.812
C2H Ethynyl radical 2 Σ 1841 2247 406 0.819
C2H Ethynyl radical 3 torsion Π 372 731 360 0.508
CH3 Methyl radical 2 torsion A2" 606 465 -141 1.303
CH2OH Hydroxymethyl radical 9 torsion A 234 392 158 0.596
HCCN cyanomethylene 5 Π 129 -361 -490 -0.357
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.661
CH2Cl chloromethyl radical 4 B1 402 89 -313 4.498
BF3+ boron trifluoride cation 5 B2 1791 3057 1266 0.586
HN3+ Hydrazoic acid cation 2 A' 1850 2760 910 0.670
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.033
O3 Ozone 3 B2 1042 1566 524 0.665
NO Nitric oxide 1 Σ 1876 2529 653 0.742
N2O3 Dinitrogen trioxide 9 torsion A" 63 130 67 0.483
AsSe Arsenic monoselenide 1 Σ 280 415 135 0.676
VO Vanadium monoxide 1 Σ 1002 1831 829 0.547
SiC2 Silicon dicarbide 3 B2 196 -93 -290 -2.104
C3 carbon trimer 3 Πu 63 99 35 0.644
S3 Sulfur trimer 2 A1 281 583 302 0.482
SiH2D2 silane-d2 6 B1 2183 1532 -651 1.425
SiH2D2 silane-d2 8 B2 1601 2120 519 0.755
Cl3- trichloride anion 2 Σu 327 208 -119 1.571
B5H9 pentaborane9 13 B1 240 579 339 0.414
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 454 -146 1.321
B5H9 pentaborane9 22 E 1409 1028 -381 1.371
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.648
F3- trifluoride anion 2 Σu 550 280 -270 1.962
H2POH Phosphinous acid 9 A" 375 255 -121 1.473
Mg2 Magnesium diatomic 1 Σg 48 24 -24 2.018
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.387
H2CNCN cyanamide, methylene 3 A' 2208 2914 706 0.758
H2CNCN cyanamide, methylene 4 A' 1621 2199 578 0.737
SNO Nitrogen oxide sulfide 1 A' 1527 484 -1043 3.156
ONNO NO dimer 2 A1 239 360 121 0.664
ONNO NO dimer 3 A1 135 317 183 0.424
ONNO NO dimer 4 torsion A2 117 218 101 0.537
ONNO NO dimer 6 B2 429 713 284 0.602
ONONO Nitrosyl nitrite 9 B2 380 558 178 0.682