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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 LSDA/cc-pVDZ
Calculated values were scaled by 0.989.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 68 -25 1.377
CH3CONH2 Acetamide 20 A 259 192 -67 1.347
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
CH3OH Methyl alcohol 12 A" 200 341 141 0.587
CH3OH Methyl alcohol 12 A" 200 338 138 0.591
CH3OH Methyl alcohol 12 A" 200 341 141 0.587
CH3OH Methyl alcohol 12 A" 200 338 138 0.591
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.258
C2H6O2S Dimethyl sulfone 19 B1 396 317 -79 1.249
C2H6O2S Dimethyl sulfone 20 B1 262 196 -66 1.337
CHONH2 formamide 12 A" 289 238 -51 1.214
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.220
CBr2F2 Methane, dibromodifluoro- 3 A1 140 333 193 0.420
C2F6 hexafluoroethane 4 A1u 68 30 -38 2.269
C3F8 perfluoropropane 13 A2 276 201 -75 1.376
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.258
C3H6O 2-Propen-1-ol 24 A 188 117 -72 1.613
CH3OCHO methyl formate 18 A" 130 80 -50 1.626
C5H8 Cyclopentene 18 A' 254 172 -82 1.475
C4H4N2 Pyridazine 13 A2 421 338 -83 1.245
C2H2N4 sym-tetrazine 5 Au 335 260 -75 1.288
C2H2N4 sym-tetrazine 18 B3u 254 43 -211 5.872
C4H6O2 2,3-Butanedione 13 Au 1111 865 -246 1.285
C4H6O2 2,3-Butanedione 16 Au 48 -44 -92 -1.085
C4H6O2 2,3-Butanedione 21 Bg 240 39 -201 6.176
C5H12 Propane, 2,2-dimethyl- 12 T1 203 316 113 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3411 811 0.762
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.296
C2H3NO3 Oxamic acid 16 A" 984 813 -171 1.210
C2H3NO3 Oxamic acid 21 A" 162 91 -71 1.772
C3O2 Carbon suboxide 7 Πu 61 106 45 0.573
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C6H10 1,5-Hexadiene 14 Ag 351 264 -87 1.329
C6H10 1,5-Hexadiene 29 Bg 264 215 -49 1.228
COBr2 Carbonic dibromide 4 B1 757 510 -247 1.485
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.509
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.263
CH3ONO Methyl nitrite 15 A" 186 143 -43 1.299
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.593
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 137 -33 1.243
CH2D2 methane-d2 9 B2 1234 1010 -224 1.222
CH2D2 methane-d2 8 B2 2234 3091 857 0.723
CH2D2 methane-d2 6 B1 3013 2289 -724 1.316
SiF2 Silicon difluoride 2 A1 278 230 -48 1.207
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.674
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
CH3OO methylperoxy radical 12 A" 170 128 -42 1.331
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.554
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 875 -261 1.298
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 169 -95 1.558
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 108 -250 3.304
OH- hydroxide anion 1 Σ 3738 3302 -436 1.132
HClO4 perchloric acid 12 A" 191 118 -73 1.619
ClFO3 Perchloryl fluoride 6 E 405 332 -73 1.221
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.259
BF3+ boron trifluoride cation 3 E' 1662 1205 -457 1.379
BF3+ boron trifluoride cation 4 E' 411 271 -140 1.516
PF5 Phosphorus pentafluoride 7 E' 174 139 -35 1.256
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
F2SO Thionyl Fluoride 4 A' 378 309 -69 1.223
AlF3 Aluminum trifluoride 4 E' 263 217 -46 1.211
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.297
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.293
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.215
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.419
ClF3 Chlorine trifluoride 3 A1 328 261 -67 1.256
ClF3 Chlorine trifluoride 6 B2 442 358 -84 1.234
C3 carbon trimer 3 Πu 63 120 56 0.529
C3 carbon trimer 3 Πu 63 120 56 0.529
C3 carbon trimer 3 Πu 63 120 56 0.529
C3 carbon trimer 3 Πu 63 120 56 0.529
N2O4 Dinitrogen tetroxide 9 B2u 265 215 -50 1.231
N2O3 Dinitrogen trioxide 9 A" 63 158 95 0.399
B2Cl4 Diboron tetrachloride 9 E 104 81 -23 1.281
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.658
H3O+ hydronium 2 A1 954 786 -168 1.214
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.257
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.256
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.257
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.256
GeH2 germylene 1 A1 1856 887 -969 2.091
GeH2 germylene 2 A1 916 1830 914 0.501
H2OH2O water dimer 6 A' 311 644 333 0.483
H2OH2O water dimer 7 A' 143 351 208 0.407
H2OH2O water dimer 8 A' 103 195 92 0.528
H2OH2O water dimer 10 A" 523 812 289 0.644
H2OH2O water dimer 11 A" 108 229 121 0.472
H2OH2O water dimer 12 A" 88 -214 -302 -0.410
H2POH Phosphinous acid 9 A" 375 232 -143 1.618
SF5Cl sulfur chloropentafluoride 5 B1 625 440 -185 1.419
SF5Cl sulfur chloropentafluoride 7 B2 505 303 -202 1.664
ClOO chloroperoxy radical 3 A' 201 320 118 0.630
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
B2H6 Diborane 13 B2u 950 782 -168 1.214
B2H6 Diborane 14 B2u 368 240 -128 1.531