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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 0.9663.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 70 -23 1.329
CH3OH Methyl alcohol 12 A" 200 341 141 0.586
CH3OH Methyl alcohol 12 A" 200 342 142 0.584
CH3OH Methyl alcohol 12 A" 200 341 141 0.586
CH3OH Methyl alcohol 12 A" 200 342 142 0.584
CH3CONH2 Acetamide 20 A 259 173 -86 1.496
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CHONH2 formamide 12 A" 289 195 -94 1.483
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.214
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.295
C3F8 perfluoropropane 13 A2 276 216 -60 1.278
CH3COOCH3 methyl acetate 27 A" 110 37 -73 2.987
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
C5H12 Pentane 23 A2 131 107 -24 1.228
C4H8O2 1,4-Dioxane 19 Au 288 234 -54 1.231
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.223
C5H8 Cyclopentene 18 A' 254 136 -118 1.872
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.277
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.215
C3H6O Oxetane 23 B2 1228 997 -231 1.232
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 16 A" 984 812 -172 1.212
C2H3NO3 Oxamic acid 17 A" 815 676 -139 1.205
HCNO fulminic acid 5 Π 224 165 -59 1.356
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
C6H10 1,5-Hexadiene 14 Ag 351 258 -93 1.363
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.427
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.526
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.560
CH3ONO Methyl nitrite 15 A" 186 107 -79 1.740
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.233
CH2D2 methane-d2 6 B1 3013 2243 -770 1.343
CH2D2 methane-d2 8 B2 2234 3029 795 0.738
ZnS Zinc sulfide 1 Σ 459 337 -122 1.361
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.686
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.686
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.311
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.311
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C2H Ethynyl radical 3 Π 372 194 -178 1.918
CH3 Methyl radical 2 A2" 606 457 -150 1.327
CH3 Methyl radical 2 A2" 606 457 -150 1.327
CH3 Methyl radical 2 A2" 606 457 -150 1.327
CH3 Methyl radical 2 A2" 606 457 -150 1.327
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.247
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.311
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.797
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.582
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.524
C3H3 Propargyl radical 7 B1 490 406 -84 1.208
OH- hydroxide anion 1 Σ 3738 3267 -471 1.144
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.289
ClFO3 Perchloryl fluoride 6 E 405 333 -72 1.216
BF3+ boron trifluoride cation 3 E' 1662 948 -714 1.753
BF3+ boron trifluoride cation 4 E' 411 73 -338 5.635
AsH3+ Arsine cation 2 A1 452 704 252 0.642
ZnCl Zinc monochloride 1 Σ 391 248 -142 1.572
CaF2 Calcium difluoride 2 A1 120 85 -35 1.418
ClF3 Chlorine trifluoride 3 A1 328 270 -58 1.214
ClF3 Chlorine trifluoride 6 B2 442 363 -79 1.218
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.421
S2Cl2 Disulfur dichloride 5 B 461 383 -78 1.203
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 1.233
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
S8 Octasulfur 3 B1 411 321 -90 1.281
S8 Octasulfur 10 E3 437 357 -80 1.224
C3 carbon trimer 3 Πu 63 103 40 0.614
C3 carbon trimer 3 Πu 63 104 41 0.609
C3 carbon trimer 3 Πu 63 103 40 0.614
C3 carbon trimer 3 Πu 63 104 41 0.609
CaOH Calcium monohydroxide 2 Σ 353 634 281 0.556
CaOH Calcium monohydroxide 3 Π 609 364 -245 1.675
S3- Sulfur trimer anion 3 B2 594 491 -103 1.210
NO3 Nitrogen trioxide 3 E' 1492 1084 -409 1.377
NO3 Nitrogen trioxide 4 E' 360 250 -110 1.440
Fe(CO)5 Iron pentacarbonyl 15 E' 74 52 -23 1.438
ZnH Zinc monohydride 1 Σ 1608 1064 -543 1.511
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
ClOO chloroperoxy radical 2 A' 414 282 -132 1.468
ClOO chloroperoxy radical 3 A' 201 129 -72 1.561
SF5Cl sulfur chloropentafluoride 5 B1 625 436 -189 1.433
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.709
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.710
H3O+ hydronium 2 A1 954 678 -276 1.408
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
FO2 Dioxygen monofluoride 2 A' 579 407 -173 1.425
FO2 Dioxygen monofluoride 3 A' 376 202 -174 1.863
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
H2OH2O water dimer 6 A' 311 445 134 0.699
H2OH2O water dimer 7 A' 143 222 79 0.643
H2OH2O water dimer 11 A" 108 182 74 0.595
H2OH2O water dimer 12 A" 88 -42 -130 -2.118
ClS2 Sulfur chloride 2 A' 450 366 -84 1.229
ZnCH3 Zinc monomethyl 3 A1 445 356 -89 1.252
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
ZnCH2 Zinc methylene 3 A1 514 411 -103 1.250