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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 LSDA/cc-pV(T+d)Z
Calculated values were scaled by 0.9899.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 188 75 0.602
CH3COOH Acetic acid 18 A" 93 73 -20 1.274
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C3H6O 2-Propen-1-ol 22 A 377 311 -66 1.214
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.597
CH3OCHO methyl formate 18 A" 130 104 -26 1.247
C3H2N2 Malononitrile 6 A1 167 139 -28 1.205
C5H8 Cyclopentene 18 A' 254 162 -92 1.566
C4H4N2 Pyridazine 13 A2 421 341 -80 1.233
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3434 834 0.757
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.211
C2H3NO3 Oxamic acid 17 A" 815 676 -139 1.206
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.002
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C6H10 1,5-Hexadiene 14 Ag 351 268 -83 1.309
C6H10 1,5-Hexadiene 29 Bg 264 218 -46 1.209
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.233
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C2H Ethynyl radical 3 Π 372 268 -104 1.387
CH3OO methylperoxy radical 12 A" 170 118 -52 1.446
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.672
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 879 -257 1.292
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 161 -103 1.635
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 105 -253 3.417
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.271
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.224
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.429
H3O+ hydronium 2 A1 954 730 -225 1.308
B2H6 Diborane 14 B2u 368 267 -101 1.377
H2POH Phosphinous acid 9 A" 375 261 -115 1.441
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.429