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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
CH3CONH2 Acetamide 20 A 259 203 -56 1.274
CH3COOH Acetic acid 18 A" 93 64 -29 1.455
CH3OH Methyl alcohol 12 A" 200 299 99 0.669
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
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.731
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.204
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 18 B1 90 48 -42 1.868
C3H6O Oxetane 23 B2 1228 1013 -215 1.213
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 15 A' 243 171 -72 1.422
CH3OCH2CN Methoxyacetonitrile 24 A" 113 82 -31 1.377
C2H Ethynyl radical 3 Π 372 197 -175 1.888
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
C4H9N Cyclobutylamine 21 A' 174 142 -32 1.223
H2CCCCH2 Butatriene 10 B2g 544 429 -115 1.268
H2CCCCH2 Butatriene 16 B3g 330 151 -179 2.184
C3H3 Propargyl radical 7 B1 490 395 -95 1.241
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.328
SiF4 Silicon tetrafluoride 2 E 268 220 -48 1.218
HSO3F Fluorosulfonic acid 11 A 390 317 -73 1.229
ClFO3 Perchloryl fluoride 5 E 589 489 -100 1.204
ClFO3 Perchloryl fluoride 6 E 405 325 -80 1.248
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
ClOO chloroperoxy radical 3 A' 201 94 -107 2.138
F3PO Phosphoryl fluoride 6 E 336 278 -58 1.210
NO3 Nitrogen trioxide 3 E' 1492 1152 -341 1.296
NO3 Nitrogen trioxide 4 E' 360 261 -99 1.379
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