return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 mPW1PW91/cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.643
CH3COOH Acetic acid 18 A" 93 74 -19 1.263
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 31 -46 2.467
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.315
C2H4+ Ethylene cation 4 Au 84 -441 -525 -0.191
CHONH2 formamide 12 A" 289 92 -197 3.147
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.449
C3F8 perfluoropropane 13 A2 276 208 -68 1.324
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.321
CF2CCl2 difluorodichloroethylene 7 B1 1327 591 -736 2.244
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.132
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.268
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.851
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.698
C5H8 Cyclopentene 18 A' 254 151 -103 1.680
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 542 191 0.648
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 344 -865 3.517
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 404 -129 1.320
C6F6 hexafluorobenzene 8 B2g 243 181 -62 1.346
C6F6 hexafluorobenzene 20 E2u 175 132 -43 1.330
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.458
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.257
C3H6O Oxetane 18 B1 90 56 -34 1.598
HCNO fulminic acid 5 Π 224 161 -63 1.389
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.369
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CH3OO methylperoxy radical 12 A" 170 132 -38 1.284
CH3 Methyl radical 2 A2" 606 440 -166 1.378
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 152 -112 1.737
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.578
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
HClO4 perchloric acid 12 A" 191 147 -44 1.303
BrF5 bromine pentafluoride 6 B2 281 213 -68 1.321
PCl5 Phosphorus pentachloride 2 A1' 370 274 -96 1.350
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.427
C3 carbon trimer 3 Πu 63 117 54 0.541
TiO2 Titanium dioxide 1 A1 959 334 -625 2.873
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.414
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.639
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.631
C2H4O4 Formic acid dimer 13 Au 1050 77 -973 13.564
ClOO chloroperoxy radical 2 A' 414 287 -127 1.443
ClOO chloroperoxy radical 3 A' 201 131 -70 1.532
H2POH Phosphinous acid 9 A" 375 234 -142 1.605
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.596
CH3BO Borane, methyloxo- 7 E 897 1373 477 0.653