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 CCSD/cc-pVDZ
Calculated values were scaled by 0.9473.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CHONH2 formamide 12 A" 289 -260 -549 -1.109
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.429
CF2CCl2 difluorodichloroethylene 7 B1 1327 576 -751 2.304
CF2CCl2 difluorodichloroethylene 8 B1 989 311 -678 3.179
CF2CCl2 difluorodichloroethylene 11 B2 564 441 -123 1.280
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.826
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.783
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 525 174 0.669
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 338 -871 3.578
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 398 -135 1.340
C3H6O Oxetane 18 B1 90 34 -56 2.678
HCNO fulminic acid 5 Π 224 -140 -364 -1.601
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.472
CH3 Methyl radical 2 A2" 606 384 -222 1.578
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
ClCO carbonyl monochloride 3 A' 335 264 -71 1.270
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.656
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SF5Cl sulfur chloropentafluoride 5 B1 625 449 -176 1.391
SF5Cl sulfur chloropentafluoride 7 B2 505 316 -189 1.600
SF5Cl sulfur chloropentafluoride 11 E 397 249 -148 1.596
C2H4O4 Formic acid dimer 13 Au 1050 71 -979 14.847
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2POH Phosphinous acid 9 A" 375 230 -145 1.630
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.676
CH3BO Borane, methyloxo- 7 E 897 1384 487 0.648