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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 mPW1PW91/cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.643
CH3COOH Acetic acid 18 A" 93 74 -19 1.263
CH3OH Methyl alcohol 12 A" 200 322 122 0.622
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 322 122 0.622
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 31 -46 2.467
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.223
C2H6O2S Dimethyl sulfone 19 B1 396 325 -71 1.217
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.315
CHONH2 formamide 12 A" 289 88 -201 3.299
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.449
C3F8 perfluoropropane 13 A2 276 208 -68 1.324
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.321
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.216
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.686
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.216
C5H8 Cyclopentene 18 A' 254 151 -103 1.680
NH2CN cyanamide 5 A' 408 620 212 0.658
C4H6O2 2,3-Butanedione 9 Ag 614 511 -103 1.202
C4H6O2 2,3-Butanedione 13 Au 1111 905 -206 1.227
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.458
C6H4 Benzyne 24 B2 472 378 -94 1.250
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 816 -168 1.206
C2H3NO3 Oxamic acid 17 A" 815 662 -153 1.232
C2H3NO3 Oxamic acid 18 A" 745 618 -127 1.206
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.257
C3H6O Oxetane 18 B1 90 59 -31 1.530
C3H6O Oxetane 12 A2 986 803 -183 1.228
HCNO fulminic acid 5 Π 224 161 -63 1.389
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C6H10 1,5-Hexadiene 14 Ag 351 254 -97 1.380
C6H10 1,5-Hexadiene 29 Bg 264 190 -74 1.387
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.513
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.215
CH3SSCH3 Disulfide, dimethyl 13 A 117 96 -21 1.216
CH2D2 methane-d2 6 B1 3013 2268 -745 1.329
CH2D2 methane-d2 8 B2 2234 3062 828 0.730
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.204
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.315
CH3OO methylperoxy radical 12 A" 170 132 -38 1.284
CH3 Methyl radical 2 A2" 606 440 -166 1.378
CH3 Methyl radical 2 A2" 606 440 -166 1.378
CH3 Methyl radical 2 A2" 606 440 -166 1.378
CH3 Methyl radical 2 A2" 606 440 -166 1.378
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.311
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 152 -112 1.737
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.578
OH- hydroxide anion 1 Σ 3738 3304 -434 1.132
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.251
HClO4 perchloric acid 12 A" 191 147 -44 1.303
BF3+ boron trifluoride cation 3 E' 1662 868 -793 1.914
BF3+ boron trifluoride cation 4 E' 411 -212 -623 -1.935
PF5 Phosphorus pentafluoride 7 E' 174 142 -32 1.223
AsH3+ Arsine cation 2 A1 452 665 213 0.679
BrF5 bromine pentafluoride 6 B2 281 213 -68 1.321
PCl5 Phosphorus pentachloride 2 A1' 370 274 -96 1.350
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.238
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.427
C3 carbon trimer 3 Πu 63 120 56 0.531
C3 carbon trimer 3 Πu 63 117 54 0.541
C3 carbon trimer 3 Πu 63 120 56 0.531
C3 carbon trimer 3 Πu 63 117 54 0.541
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
ClOO chloroperoxy radical 2 A' 414 287 -127 1.443
ClOO chloroperoxy radical 3 A' 201 131 -70 1.532
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.596
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.631
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.639
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.414
H2OH2O water dimer 11 A" 108 174 66 0.619
H2OH2O water dimer 12 A" 88 52 -36 1.698
H2POH Phosphinous acid 9 A" 375 234 -142 1.605
GeH2 germylene 1 A1 1856 907 -949 2.046
GeH2 germylene 2 A1 916 1839 923 0.498