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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 B3PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9646.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3OH Methyl alcohol 12 A" 200 299 99 0.669
CH3COOH Acetic acid 18 A" 93 64 -29 1.455
CH3CONH2 Acetamide 20 A 259 203 -56 1.274
C2H6O2S Dimethyl sulfone 13 A2 326 266 -60 1.227
C2H6O2S Dimethyl sulfone 19 B1 396 321 -75 1.235
C2H6O2S Dimethyl sulfone 20 B1 262 189 -73 1.384
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.220
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.241
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.204
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.731
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.717
C5H12 Pentane 23 A2 131 104 -27 1.256
C3H2N2 Malononitrile 6 A1 167 139 -28 1.203
C4H8O Furan, tetrahydro- 17 A 286 234 -52 1.223
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.212
C5H8 Cyclopentene 18 A' 254 131 -123 1.938
C4H2 Diacetylene 7 Πg 482 177 -305 2.723
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 16 A" 984 806 -178 1.221
C2H3NO3 Oxamic acid 17 A" 815 654 -161 1.247
C2H3NO3 Oxamic acid 18 A" 745 615 -130 1.212
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.428
CH3CCCH3 2-Butyne 16 E" 371 295 -76 1.257
C3H6O Oxetane 12 A2 986 801 -185 1.230
C3H6O Oxetane 23 B2 1228 1013 -215 1.213
C3H6O Oxetane 18 B1 90 48 -42 1.868
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.397
C6H10 1,5-Hexadiene 29 Bg 264 184 -80 1.433
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.227
CH3SSCH3 Disulfide, dimethyl 13 A 117 96 -21 1.217
C4N2 2-Butynedinitrile 7 Πg 263 198 -65 1.330
NaOH sodium hydroxide 3 Π 300 130 -170 2.305
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.377
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.422
C2H Ethynyl radical 3 Π 372 197 -175 1.888
C4H9N Cyclobutylamine 21 A' 174 142 -32 1.223
H2CCCCH2 Butatriene 16 B3g 330 151 -179 2.184
CH2OH Hydroxymethyl radical 9 A 234 390 156 0.600
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 169 -95 1.559
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 103 -255 3.462
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.328
H2CCCCH2 Butatriene 10 B2g 544 429 -115 1.268
C3H3 Propargyl radical 7 B1 490 395 -95 1.241
SiF4 Silicon tetrafluoride 2 E 268 220 -48 1.218
ClFO3 Perchloryl fluoride 5 E 589 489 -100 1.204
ClFO3 Perchloryl fluoride 6 E 405 325 -80 1.248
HSO3F Fluorosulfonic acid 11 A 390 317 -73 1.229
NO3 Nitrogen trioxide 3 E' 1492 1152 -341 1.296
NO3 Nitrogen trioxide 4 E' 360 261 -99 1.379
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.366
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.252
F3PO Phosphoryl fluoride 6 E 336 278 -58 1.210
ClOO chloroperoxy radical 3 A' 201 94 -107 2.138
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.610
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.610
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.610
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.610