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 CCSD(T)/3-21G
Calculated values were scaled by 0.9906.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 3 Πu 667 542 -125 1.230
ClCN chlorocyanogen 2 Σ 744 609 -135 1.222
C2H4F2 1,2-difluoroethane 18 Bu 295 231 -64 1.277
SO2 Sulfur dioxide 1 A1 1151 808 -343 1.425
SO2 Sulfur dioxide 2 A1 518 395 -123 1.310
SO2 Sulfur dioxide 3 B2 1362 924 -438 1.474
Cl2 Chlorine diatomic 1 Σg 554 394 -160 1.406
IBr Iodine monobromide 1 Σ 267 210 -57 1.273
ClF Chlorine monofluoride 1 Σ 773 617 -156 1.253
HOCl hypochlorous acid 3 A' 724 590 -135 1.228
ICl Iodine monochloride 1 Σ 381 295 -86 1.291
NH2Cl chloramine 4 A' 678 560 -118 1.212
P2 Phosphorus diatomic 1 Σg 775 606 -169 1.279
SiS silicon monosulfide 1 Σ 744 607 -138 1.227
BCl boron monochloride 1 Σ 829 621 -208 1.335
H2OH2O water dimer 6 A' 311 516 205 0.603
H2OH2O water dimer 7 A' 143 273 130 0.523
H2OH2O water dimer 8 A' 103 216 113 0.477
H2OH2O water dimer 10 A" 523 816 293 0.641
H2OH2O water dimer 11 A" 108 224 116 0.481
H2OH2O water dimer 12 A" 88 132 44 0.665