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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 B3LYP/6-311G**
Calculated values were scaled by 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
CHONH2 formamide 12 A" 289 213 -76 1.354
CH3COCl Acetyl Chloride 15 A" 166 138 -28 1.203
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.297
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.225
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.203
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.222
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.867
CH3OCHO methyl formate 18 A" 130 104 -26 1.251
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.649
C5H12 Pentane 23 A2 131 108 -23 1.218
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.213
C5H8 Cyclopentene 18 A' 254 135 -119 1.875
C4H8O2 1,4-Dioxane 19 Au 288 234 -54 1.233
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.215
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.480
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C3H6O Oxetane 12 A2 986 819 -167 1.203
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C3H6O Oxetane 23 B2 1228 995 -233 1.234
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 16 A" 984 808 -176 1.217
C2H3NO3 Oxamic acid 17 A" 815 657 -158 1.241
C2H3NO3 Oxamic acid 18 A" 745 612 -133 1.217
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
C6H10 1,5-Hexadiene 29 Bg 264 176 -88 1.498
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.525
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.559
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 189 -38 1.204
CH2D2 methane-d2 8 B2 2234 3027 793 0.738
CH2D2 methane-d2 6 B1 3013 2241 -772 1.345
ZnS Zinc sulfide 1 Σ 459 337 -122 1.360
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.233
C2H Ethynyl radical 3 Π 372 293 -79 1.270
CH3 Methyl radical 2 A2" 606 490 -117 1.238
CH3 Methyl radical 2 A2" 606 490 -117 1.238
CH3 Methyl radical 2 A2" 606 490 -117 1.238
CH3 Methyl radical 2 A2" 606 490 -117 1.238
C4H9N Cyclobutylamine 21 A' 174 144 -30 1.205
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 864 -272 1.315
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 148 -116 1.787
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.597
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
ClFO3 Perchloryl fluoride 6 E 405 333 -72 1.215
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.288
BF3+ boron trifluoride cation 3 E' 1662 949 -713 1.752
BF3+ boron trifluoride cation 4 E' 411 73 -338 5.632
ClF3 Chlorine trifluoride 6 B2 442 363 -79 1.217
S2Cl2 Disulfur dichloride 5 B 461 381 -80 1.209
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.420
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
ClF3 Chlorine trifluoride 3 A1 328 270 -58 1.214
ZnCl Zinc monochloride 1 Σ 391 249 -142 1.571
SCl2 Sulfur dichloride 3 B2 535 445 -90 1.203
SCl2 Sulfur dichloride 3 B2 535 445 -90 1.203
SCl2 Sulfur dichloride 3 B2 535 445 -90 1.203
SCl2 Sulfur dichloride 3 B2 535 445 -90 1.203
C3 carbon trimer 3 Πu 63 104 41 0.609
C3 carbon trimer 3 Πu 63 104 41 0.609
C3 carbon trimer 3 Πu 63 104 41 0.609
C3 carbon trimer 3 Πu 63 104 41 0.609
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
PCl5 Phosphorus pentachloride 2 A1' 370 246 -124 1.504
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.232
CaOH Calcium monohydroxide 2 Σ 353 633 280 0.558
CaOH Calcium monohydroxide 3 Π 609 353 -256 1.725
S8 Octasulfur 3 B1 411 321 -90 1.281
S8 Octasulfur 10 E3 437 357 -80 1.223
S3- Sulfur trimer anion 3 B2 594 491 -103 1.210
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.432
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.708
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.709
H2OH2O water dimer 11 A" 108 170 62 0.637
H2OH2O water dimer 12 A" 88 -20 -108 -4.396
FO2 Dioxygen monofluoride 2 A' 579 405 -174 1.431
FO2 Dioxygen monofluoride 3 A' 376 202 -174 1.864
H3O+ hydronium 2 A1 954 754 -200 1.265
ZnH Zinc monohydride 1 Σ 1608 1121 -487 1.435
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257
ClS2 Sulfur chloride 2 A' 450 367 -83 1.227