return to home page

XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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 B3LYP/6-311+G(3df,2p)
Calculated values were scaled by 0.967.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 72 -21 1.295
CH3CONH2 Acetamide 20 A 259 212 -47 1.220
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.624
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.220
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.276
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.213
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
C3H6O 2-Propen-1-ol 23 A 277 223 -54 1.243
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.679
C5H12 Pentane 23 A2 131 109 -22 1.205
C4H8O Furan, tetrahydro- 17 A 286 234 -52 1.221
C5H8 Cyclopentene 18 A' 254 135 -119 1.886
C3O2 Carbon suboxide 7 Πu 61 29 -32 2.078
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.681
C2H3NO3 Oxamic acid 3 A' 2600 3468 868 0.750
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 808 -176 1.217
C2H3NO3 Oxamic acid 17 A" 815 648 -167 1.258
C2H3NO3 Oxamic acid 18 A" 745 605 -140 1.232
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.692
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.376
C6H10 1,5-Hexadiene 29 Bg 264 178 -86 1.487
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.205
NaOH sodium hydroxide 3 Π 300 210 -90 1.430
CH3OCH2CN Methoxyacetonitrile 15 A' 243 175 -68 1.386
CH3OCH2CN Methoxyacetonitrile 24 A" 113 85 -28 1.326
C2H Ethynyl radical 3 Π 372 294 -78 1.265
C4H9N Cyclobutylamine 21 A' 174 133 -41 1.306
CH2OH Hydroxymethyl radical 9 A 234 396 162 0.591
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 148 -116 1.779
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 101 -257 3.559
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.266
PCl5 Phosphorus pentachloride 2 A1' 370 258 -112 1.435
N2O4 Dinitrogen tetroxide 9 B2u 265 214 -51 1.235
C3 carbon trimer 3 Πu 63 91 27 0.698
MgOH magnesium hydroxide 3 Π 188 117 -71 1.609
ClOO chloroperoxy radical 2 A' 414 316 -98 1.311
ClOO chloroperoxy radical 3 A' 201 109 -93 1.853