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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
C3 carbon trimer 3 Πu 63 50 -14 1.280
H3O+ hydronium 2 A1 954 784 -170 1.217
ClOO chloroperoxy radical 2 A' 414 293 -121 1.414
GeH2 germylene 1 A1 1856 895 -961 2.075
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.259
BrF5 bromine pentafluoride 6 B2 281 224 -57 1.253
CH3OCH2CN Methoxyacetonitrile 15 A' 243 172 -71 1.411
C5H8 1,3-Pentadiene, (E)- 31 A" 361 253 -108 1.429
C2H3NO3 Oxamic acid 16 A" 984 810 -174 1.214
C2H3NO3 Oxamic acid 18 A" 745 611 -134 1.220
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.501
C4H8O Furan, tetrahydro- 33 B 137 66 -71 2.086
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
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
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.211
AsH3+ Arsine cation 2 A1 452 668 216 0.677
CF3CN Acetonitrile, trifluoro- 3 A1 802 1186 384 0.676
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
C3H6O2 1,3-Dioxolane 6 A 1361 2838 1477 0.480
C3H6O2 1,3-Dioxolane 13 A 658 1227 569 0.536
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
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.341
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.242
ClOO chloroperoxy radical 3 A' 201 109 -93 1.851
C3H6O 2-Propen-1-ol 21 A 554 427 -127 1.299
C3H6O 2-Propen-1-ol 23 A 277 222 -55 1.250
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
GeH2 germylene 2 A1 916 1831 915 0.500
C3H6O2 1,3-Dioxolane 4 A 1509 2923 1414 0.516
C3H7N Cyclopropylamine 12 A' 989 814 -175 1.215
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, (E)- 32 A" 129 205 76 0.629
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.652
C2Cl2+ dichloroacetylene cation 5 Πu 233 189 -44 1.234
BF3+ boron trifluoride cation 4 E' 411 -149 -560 -2.765
PCl5 Phosphorus pentachloride 2 A1' 370 280 -90 1.322
C4H6O2 2,3-Butanedione 9 Ag 614 504 -110 1.218
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 17 A" 815 652 -163 1.250
C6H10 1,5-Hexadiene 29 Bg 264 212 -52 1.247
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.691
C5H12 Pentane 23 A2 131 108 -23 1.215
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3OH Methyl alcohol 12 A" 200 291 91 0.686
CH3NH2 methyl amine 14 A" 1195 934 -261 1.280
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 322 -73 1.227
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
BF3+ boron trifluoride cation 3 E' 1662 940 -721 1.767
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
SiH- silicon monohydride anion 1 Σ 2175 1745 -430 1.246
CF3CN Acetonitrile, trifluoro- 4 A1 522 793 271 0.659
C4H6O2 2,3-Butanedione 13 Au 1111 909 -202 1.222
C5H8 1,4-Pentadiene 31 B 721 594 -127 1.214
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.306
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
C3H6O2 1,3-Dioxolane 5 A 1480 2889 1409 0.512
CH3OCH2CN Methoxyacetonitrile 24 A" 113 83 -30 1.355
CH3 Methyl radical 2 A2" 606 479 -127 1.266
C3H6O 2-Propen-1-ol 22 A 377 310 -68 1.218
CH3CONH2 Acetamide 20 A 259 161 -98 1.605
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.425
CH3COOCH3 methyl acetate 26 A" 136 99 -37 1.375