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 B3PW91/6-31G**
Calculated values were scaled by 0.9584.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3CONH2 Acetamide 20 A 259 151 -108 1.715
CH3COOH Acetic acid 18 A" 93 73 -20 1.282
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3COCH3 Acetone 12 A2 77 20 -57 3.857
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
C2H4+ Ethylene cation 4 Au 84 -451 -535 -0.187
CHONH2 formamide 12 A" 289 196 -93 1.473
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.437
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.405
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.558
CF2CCl2 difluorodichloroethylene 7 B1 1327 573 -754 2.315
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.114
CF2CCl2 difluorodichloroethylene 11 B2 564 441 -123 1.278
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.812
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C5H8 Cyclopentene 18 A' 254 137 -117 1.849
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 511 160 0.687
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.591
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.329
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.515
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C3H6O Oxetane 18 B1 90 50 -40 1.786
C3O2 Carbon suboxide 7 Πu 61 117 56 0.520
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
CH3ONO Methyl nitrite 15 A" 186 124 -62 1.505
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.296
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
CH3 Methyl radical 2 A2" 606 448 -159 1.355
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.622
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
HClO4 perchloric acid 12 A" 191 143 -48 1.331
FNO3 Fluorine nitrate 7 A' 303 462 159 0.656
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.359
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.808
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.391
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
C3 carbon trimer 3 Πu 63 145 81 0.438
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 338 -271 1.799
Cu2 Copper dimer 1 Σg 265 388 123 0.683
TiO2 Titanium dioxide 1 A1 959 341 -618 2.810
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.684
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.684
H3O+ hydronium cation 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.321
C2H4O4 Formic acid dimer 13 Au 1050 75 -975 13.975
ClOO chloroperoxy radical 2 A' 414 325 -88 1.272
ClOO chloroperoxy radical 3 A' 201 116 -85 1.729
H2OH2O water dimer 7 A' 143 209 66 0.685
H2OH2O water dimer 8 A' 103 153 50 0.674
H2OH2O water dimer 11 A" 108 171 63 0.631
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
CH3BO Borane, methyloxo- 7 E 897 1404 507 0.639