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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 B3PW91/6-311G**
Calculated values were scaled by 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
CH3CONH2 Acetamide 20 A 259 198 -60 1.304
CH3COOH Acetic acid 18 A" 93 75 -18 1.247
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CHONH2 formamide 12 A" 289 228 -61 1.268
C2F6 hexafluoroethane 4 A1u 68 56 -12 1.222
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.224
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 215 -61 1.287
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.221
CH3COOCH3 methyl acetate 26 A" 136 111 -25 1.226
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.435
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.219
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.653
CH3OCHO methyl formate 18 A" 130 103 -27 1.264
C5H12 Pentane 23 A2 131 107 -24 1.226
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 156 -37 1.239
C5H8 Cyclopentene 18 A' 254 142 -112 1.784
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.227
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.213
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.617
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 16 A" 984 810 -174 1.214
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.238
C2H3NO3 Oxamic acid 18 A" 745 614 -131 1.213
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 23 B2 1228 1019 -209 1.205
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.397
C6H10 1,5-Hexadiene 29 Bg 264 180 -84 1.466
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.504
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.518
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.215
CH2D2 methane-d2 6 B1 3013 2248 -765 1.340
CH2D2 methane-d2 8 B2 2234 3036 802 0.736
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.209
NaOH sodium hydroxide 3 Π 300 112 -188 2.687
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.227
CH3OO methylperoxy radical 12 A" 170 135 -35 1.257
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.562
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.796
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.640
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.269
BF3+ boron trifluoride cation 3 E' 1662 953 -708 1.743
BF3+ boron trifluoride cation 4 E' 411 54 -357 7.682
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.389
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.446
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.684
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.680
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
H3O+ hydronium 2 A1 954 760 -194 1.256
ZnH Zinc monohydride 1 Σ 1608 1219 -389 1.319
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.340
FO2 Dioxygen monofluoride 3 A' 376 157 -219 2.394
NO3 Nitrogen trioxide 4 E' 360 275 -85 1.309
NO3 Nitrogen trioxide 3 E' 1492 1133 -359 1.317
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
SiH- silicon monohydride anion 1 Σ 2175 1751 -424 1.242
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
GeH2 germylene 1 A1 1856 909 -947 2.041
GeH2 germylene 2 A1 916 1835 919 0.499
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 12 A" 88 68 -20 1.293
H2POH Phosphinous acid 9 A" 375 248 -127 1.511