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(T)/cc-pVDZ
Calculated values were scaled by 0.9788.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 340 140 0.587
C2H4+ Ethylene cation 4 Au 84 -255 -339 -0.330
CHONH2 formamide 12 A" 289 -282 -571 -1.022
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.424
CF2CCl2 difluorodichloroethylene 7 B1 1327 563 -764 2.356
CF2CCl2 difluorodichloroethylene 8 B1 989 311 -678 3.177
CF2CCl2 difluorodichloroethylene 11 B2 564 449 -115 1.257
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.799
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.694
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 509 158 0.689
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 339 -870 3.570
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.314
CH2NN diazomethane 6 B1 406 264 -142 1.536
C3H6O Oxetane 18 B1 90 -34 -123 -2.671
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.299
GeH3CH3 methyl germane 4 A1 843 2988 2145 0.282
GeH3CH3 methyl germane 5 A1 602 2107 1505 0.286
GeH3CH3 methyl germane 8 E 2084 3084 1000 0.676
GeH3CH3 methyl germane 9 E 1428 2102 674 0.680
GeH3CH3 methyl germane 10 E 900 1427 527 0.631
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.364
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C2H Ethynyl radical 3 Π 372 190 -182 1.955
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH2OH Hydroxymethyl radical 8 A 482 692 210 0.697
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.523
CH3CO Acetyl radical 4 A' 1420 3088 1668 0.460
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
HClO4 perchloric acid 12 A" 191 143 -48 1.340
FOOF Perfluoroperoxide 4 A 202 161 -41 1.251
Li2O dilithium oxide 3 Πu 112 91 -21 1.229
C3 carbon trimer 3 Πu 63 103 40 0.616
C5H5- cylopentadienyl anion 7 E1' 1003 3082 2079 0.325
C5H5- cylopentadienyl anion 10 E2' 1447 3056 1609 0.474
KrF2 Krypton difluoride 1 Σg 449 167 -282 2.689
KrF2 Krypton difluoride 3 Πu 235 184 -52 1.281
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 318 -187 1.586
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.582
HOClO Chlorous acid 4 A 592 421 -171 1.406
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.624
H2POH Phosphinous acid 9 A" 375 237 -138 1.585
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631