return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 QCISD(T)/cc-pVTZ
Calculated values were scaled by 0.9486.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
C2H4+ Ethylene cation 4 Au 84 -307 -391 -0.274
CHONH2 formamide 12 A" 289 -126 -415 -2.284
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
CF2CCl2 difluorodichloroethylene 7 B1 1327 546 -781 2.428
CF2CCl2 difluorodichloroethylene 8 B1 989 304 -685 3.248
CF2CCl2 difluorodichloroethylene 11 B2 564 436 -128 1.293
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.844
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 508 157 0.692
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 324 -885 3.728
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 395 -138 1.350
C3H6O Oxetane 18 B1 90 -50 -140 -1.793
HCNO fulminic acid 5 Π 224 -214 -438 -1.046
GeH3CH3 methyl germane 11 E 848 2974 2126 0.285
GeH3CH3 methyl germane 12 E 506 1395 889 0.363
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CH2OH Hydroxymethyl radical 9 A 234 409 175 0.572
C6H6 Trimethylenecycopropane 3 A1' 1422 739 -683 1.924
CHCl2 dichloromethyl radical 4 A' 190 286 96 0.664
CH3CSCH3 Thioacetone 17 B1 153 81 -72 1.882
SF5 Sulfur pentafluoride 7 E 818 528 -290 1.548
SF5Cl sulfur chloropentafluoride 3 A1 602 383 -219 1.574
SF5Cl sulfur chloropentafluoride 8 E 909 610 -299 1.489
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.566
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
H2POH Phosphinous acid 9 A" 375 255 -120 1.473
Mg2 Magnesium diatomic 1 Σg 51 39 -12 1.313
CH3BO Borane, methyloxo- 7 E 897 1394 497 0.643