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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-pVTZ
Calculated values were scaled by 0.9571.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 161 -98 1.605
CH3OH Methyl alcohol 12 A" 200 291 91 0.686
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
CH3OH Methyl alcohol 12 A" 200 291 91 0.686
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
CHONH2 formamide 12 A" 289 208 -81 1.391
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.226
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.221
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 225 -51 1.226
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.221
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.425
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.211
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 322 -73 1.227
CH3COOCH3 methyl acetate 26 A" 136 99 -37 1.375
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.341
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.242
C3H6O 2-Propen-1-ol 22 A 377 310 -68 1.218
C3H6O 2-Propen-1-ol 23 A 277 222 -55 1.250
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.691
C5H12 Pentane 23 A2 131 108 -23 1.215
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
CF3CN Acetonitrile, trifluoro- 3 A1 802 1186 384 0.676
CF3CN Acetonitrile, trifluoro- 4 A1 522 793 271 0.659
C4H6O2 2,3-Butanedione 9 Ag 614 504 -110 1.218
C4H6O2 2,3-Butanedione 13 Au 1111 909 -202 1.222
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.390
C6H4 Benzyne 24 B2 472 387 -85 1.220
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 810 -174 1.214
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.250
C2H3NO3 Oxamic acid 18 A" 745 611 -134 1.220
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.389
C3O2 Carbon suboxide 7 Πu 61 40 -21 1.538
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
C6H10 1,5-Hexadiene 14 Ag 351 265 -86 1.327
C6H10 1,5-Hexadiene 29 Bg 264 212 -52 1.247
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.501
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
CH2D2 methane-d2 6 B1 3013 2247 -766 1.341
CH2D2 methane-d2 8 B2 2234 3036 802 0.736
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 137 -33 1.238
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.223
CH3OCH2CN Methoxyacetonitrile 15 A' 243 172 -71 1.411
CH3OCH2CN Methoxyacetonitrile 24 A" 113 83 -30 1.355
CH3 Methyl radical 2 A2" 606 479 -127 1.266
CH3 Methyl radical 2 A2" 606 479 -127 1.266
CH3 Methyl radical 2 A2" 606 479 -127 1.266
CH3 Methyl radical 2 A2" 606 479 -127 1.266
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.802
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.652
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.259
C2Cl2+ dichloroacetylene cation 5 Πu 233 189 -44 1.234
BF3+ boron trifluoride cation 3 E' 1662 940 -721 1.767
BF3+ boron trifluoride cation 4 E' 411 -149 -560 -2.765
AsH3+ Arsine cation 2 A1 452 668 216 0.677
BrF5 bromine pentafluoride 6 B2 281 224 -57 1.253
PCl5 Phosphorus pentachloride 2 A1' 370 280 -90 1.322
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
C3 carbon trimer 3 Πu 63 50 -14 1.280
C3 carbon trimer 3 Πu 63 50 -14 1.280
C3 carbon trimer 3 Πu 63 50 -14 1.280
C3 carbon trimer 3 Πu 63 50 -14 1.280
SiH- silicon monohydride anion 1 Σ 2175 1745 -430 1.246
SiH- silicon monohydride anion 1 Σ 2175 1745 -430 1.246
SiH- silicon monohydride anion 1 Σ 2175 1745 -430 1.246
SiH- silicon monohydride anion 1 Σ 2175 1745 -430 1.246
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.326
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.574
SF5Cl sulfur chloropentafluoride 11 E 397 254 -143 1.565
H3O+ hydronium 2 A1 954 784 -170 1.217
ClOO chloroperoxy radical 2 A' 414 293 -121 1.414
ClOO chloroperoxy radical 3 A' 201 109 -93 1.851
Cl3- trichloride anion 2 Σu 327 250 -77 1.306
GeH2 germylene 1 A1 1856 895 -961 2.075
GeH2 germylene 2 A1 916 1831 915 0.500
F3- trifluoride anion 2 Σu 550 449 -101 1.226
H2POH Phosphinous acid 9 A" 375 261 -115 1.439