return to home page

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 B3PW91/6-31G(2df,p)
Calculated values were scaled by 0.9614.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3CONH2 Acetamide 20 A 259 169 -89 1.528
CH3COOH Acetic acid 18 A" 93 74 -19 1.254
CH3OH Methyl alcohol 12 A" 200 311 111 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
CH3NH2 methyl amine 14 A" 1195 942 -253 1.269
CHONH2 formamide 12 A" 289 169 -120 1.708
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.210
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.242
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
C2F6 hexafluoroethane 4 A1u 68 56 -12 1.216
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
C6H4O2 parabenzoquinone 30 B3u 109 90 -18 1.203
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.216
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
C3H6O 2-Propen-1-ol 21 A 554 430 -124 1.289
CH3OCHO methyl formate 18 A" 130 104 -26 1.250
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.209
C4H8O Furan, tetrahydro- 33 B 137 45 -92 3.057
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.217
C5H8 Cyclopentene 18 A' 254 133 -121 1.910
C2H4O3 trioxolane124 21 B 193 156 -37 1.241
C4H6O2 2,3-Butanedione 13 Au 1111 909 -202 1.222
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.370
C4H6O2 2,3-Butanedione 9 Ag 614 504 -110 1.217
C6H4 Benzyne 24 B2 472 349 -123 1.351
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 16 A" 984 814 -170 1.209
C2H3NO3 Oxamic acid 18 A" 745 619 -126 1.203
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 662 -153 1.231
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.316
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
HCNO fulminic acid 5 Π 224 118 -106 1.897
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.349
C5H8 1,4-Pentadiene 31 B 721 592 -129 1.218
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.324
C5H8 1,4-Pentadiene 16 A 137 283 146 0.485
C6H10 1,5-Hexadiene 29 Bg 264 191 -73 1.385
C6H10 1,5-Hexadiene 14 Ag 351 253 -98 1.387
COBr2 Carbonic dibromide 6 B2 512 346 -166 1.481
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.450
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.225
C3H6O2 1,3-Dioxolane 6 A 1361 2814 1453 0.484
C3H6O2 1,3-Dioxolane 13 A 658 1223 565 0.538
C3H6O2 1,3-Dioxolane 4 A 1509 2917 1408 0.517
C3H6O2 1,3-Dioxolane 5 A 1480 2886 1406 0.513
C3H7N Cyclopropylamine 12 A' 989 818 -171 1.210
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.228
CH3OCH2CN Methoxyacetonitrile 15 A' 243 176 -67 1.380
CH3OCH2CN Methoxyacetonitrile 24 A" 113 85 -28 1.334
C5H8 1,3-Pentadiene, (E)- 32 A" 129 205 76 0.629
C5H8 1,3-Pentadiene, (E)- 31 A" 361 252 -109 1.433
CH3 Methyl radical 2 A2" 606 455 -152 1.333
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.592
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 861 -275 1.320
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 149 -115 1.773
C4H6 Methylenecyclopropane 17 B1 360 290 -70 1.240
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.252
BF3+ boron trifluoride cation 3 E' 1662 984 -677 1.688
BF3+ boron trifluoride cation 4 E' 411 19 -392 21.391
CaF2 Calcium difluoride 2 A1 120 93 -27 1.295
ZnCN Zinc monocyanide 3 Π 212 129 -83 1.638
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.346
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
CaOH Calcium monohydroxide 2 Σ 353 616 263 0.573
CaOH Calcium monohydroxide 3 Π 609 332 -277 1.836
Cu2 Copper dimer 1 Σg 265 405 141 0.653
SiH- silicon monohydride anion 1 Σ 2175 1777 -398 1.224
ZnH2 Zinc hydride 3 Πu 633 391 -242 1.618
ClOO chloroperoxy radical 3 A' 201 87 -114 2.310
GeH2 germylene 2 A1 916 1882 966 0.487
GeH2 germylene 1 A1 1856 916 -940 2.026
Mg2 Magnesium diatomic 1 Σg 51 87 36 0.589
ZnCH3 Zinc monomethyl 6 E 315 574 259 0.549