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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 B1B95/cc-pVDZ
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3COOH Acetic acid 18 A" 93 76 -17 1.221
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
C2H6O2S Dimethyl sulfone 13 A2 326 263 -63 1.241
C2H6O2S Dimethyl sulfone 19 B1 396 321 -75 1.235
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
CHONH2 formamide 12 A" 289 80 -209 3.626
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.211
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C2F6 hexafluoroethane 4 A1u 68 42 -26 1.615
C3F8 perfluoropropane 9 A1 151 121 -30 1.249
C3F8 perfluoropropane 13 A2 276 199 -77 1.387
C3F8 perfluoropropane 19 B1 219 174 -45 1.258
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.211
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 324 -71 1.219
CH3COOCH3 methyl acetate 26 A" 136 52 -84 2.614
CH3COOCH3 methyl acetate 27 A" 110 31 -79 3.557
C3H6O 2-Propen-1-ol 22 A 377 307 -70 1.229
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.697
CH3CH2CHO Propanal 15 A' 271 224 -47 1.211
CH3CH2CHO Propanal 24 A" 135 80 -55 1.681
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.217
C5H8 Cyclopentene 18 A' 254 158 -96 1.610
NH2CN cyanamide 5 A' 408 622 214 0.656
C4H6O2 2,3-Butanedione 13 Au 1111 906 -205 1.227
C4H6O2 2,3-Butanedione 21 Bg 240 148 -92 1.617
C6H4 Benzyne 24 B2 472 371 -101 1.274
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 16 A" 984 811 -173 1.213
C2H3NO3 Oxamic acid 17 A" 815 663 -152 1.229
C2H3NO3 Oxamic acid 18 A" 745 620 -125 1.203
C2H3NO3 Oxamic acid 21 A" 162 75 -87 2.166
HCNO fulminic acid 5 Π 224 131 -93 1.708
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
C6H10 1,5-Hexadiene 14 Ag 351 248 -103 1.416
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.503
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.511
CH3SSCH3 Disulfide, dimethyl 13 A 117 96 -21 1.217
CH2D2 methane-d2 6 B1 3013 2278 -735 1.323
CH2D2 methane-d2 8 B2 2234 3075 841 0.726
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.214
NaOH sodium hydroxide 3 Π 300 153 -147 1.960
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.263
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
CH3OCH2CN Methoxyacetonitrile 15 A' 243 173 -70 1.407
CH3OCH2CN Methoxyacetonitrile 24 A" 113 85 -28 1.331
CH3 Methyl radical 2 A2" 606 423 -184 1.435
CH3 Methyl radical 2 A2" 606 423 -184 1.435
CH3 Methyl radical 2 A2" 606 423 -184 1.435
CH3 Methyl radical 2 A2" 606 423 -184 1.435
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.532
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 151 -113 1.752
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.587
CHOCHCHCH3 2-Butenal 18 A' 230 184 -46 1.249
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
C2Cl2+ dichloroacetylene cation 5 Πu 233 191 -42 1.218
HClO4 perchloric acid 12 A" 191 143 -48 1.338
BF3+ boron trifluoride cation 3 E' 1662 914 -748 1.819
BF3+ boron trifluoride cation 4 E' 411 -116 -527 -3.546
PF5 Phosphorus pentafluoride 7 E' 174 142 -32 1.228
SiF4 Silicon tetrafluoride 2 E 268 223 -45 1.200
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.205
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.201
AlF3 Aluminum trifluoride 4 E' 263 218 -45 1.205
AlF3 Aluminum trifluoride 4 E' 263 219 -44 1.201
AsH3+ Arsine cation 2 A1 452 669 217 0.675
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.332
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.343
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.245
N2O3 Dinitrogen trioxide 9 A" 63 152 89 0.415
C3 carbon trimer 3 Πu 63 117 53 0.543
C3 carbon trimer 3 Πu 63 116 53 0.545
C3 carbon trimer 3 Πu 63 117 53 0.543
C3 carbon trimer 3 Πu 63 116 53 0.545
SiH- silicon monohydride anion 1 Σ 2175 1736 -439 1.253
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.253
SiH- silicon monohydride anion 1 Σ 2175 1736 -439 1.253
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.253
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 311 -194 1.621
SF5Cl sulfur chloropentafluoride 11 E 397 245 -152 1.621
FO2 Dioxygen monofluoride 3 A' 376 267 -109 1.407
ClOO chloroperoxy radical 2 A' 414 309 -105 1.340
ClOO chloroperoxy radical 3 A' 201 126 -76 1.602
Cl3- trichloride anion 2 Σu 327 272 -55 1.201
B2H6 Diborane 14 B2u 368 303 -65 1.216
GeH2 germylene 1 A1 1856 904 -952 2.054
GeH2 germylene 2 A1 916 1832 916 0.500
H2OH2O water dimer 11 A" 108 170 62 0.636
H2OH2O water dimer 12 A" 88 66 -22 1.331
H2POH Phosphinous acid 9 A" 375 234 -142 1.606