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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 B1B95/6-31+G**
Calculated values were scaled by 0.9566.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 65 -28 1.441
CH3CONH2 Acetamide 20 A 259 214 -45 1.212
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.660
C2H6O2S Dimethyl sulfone 13 A2 326 271 -55 1.202
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.255
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3OH Methyl alcohol 12 A" 200 307 107 0.651
CH3OH Methyl alcohol 12 A" 200 303 103 0.660
CH3OH Methyl alcohol 12 A" 200 307 107 0.651
CH3COCl Acetyl Chloride 15 A" 166 121 -45 1.369
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.204
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.204
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
C3F8 perfluoropropane 13 A2 276 206 -70 1.340
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.227
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.217
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 326 -69 1.212
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.211
CH3COOCH3 methyl acetate 26 A" 136 89 -47 1.528
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.076
C6H4O2 parabenzoquinone 30 B3u 109 87 -22 1.251
C3H6O 2-Propen-1-ol 22 A 377 312 -65 1.209
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.717
C5H12 Pentane 23 A2 131 104 -27 1.257
C3H2N2 Malononitrile 6 A1 167 138 -29 1.209
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 156 -37 1.240
C5H8 Cyclopentene 18 A' 254 154 -100 1.650
C4H4N2 Pyridazine 13 A2 421 351 -70 1.200
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.217
C4H6O2 2,3-Butanedione 13 Au 1111 909 -202 1.222
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.405
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C3O2 Carbon suboxide 7 Πu 61 155 94 0.393
C6H4 Benzyne 24 B2 472 370 -102 1.277
C2H3NO3 Oxamic acid 3 A' 2600 3463 863 0.751
C2H3NO3 Oxamic acid 15 A' 328 248 -80 1.322
C2H3NO3 Oxamic acid 16 A" 984 792 -192 1.243
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.237
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.428
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
COBr2 Carbonic dibromide 4 B1 757 524 -233 1.444
COBr2 Carbonic dibromide 6 B2 512 347 -165 1.474
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.340
C6H10 1,5-Hexadiene 29 Bg 264 204 -60 1.295
CH2D2 methane-d2 6 B1 3013 2262 -751 1.332
CH2D2 methane-d2 8 B2 2234 3055 820 0.731
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.232
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.347
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.230
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 133 -38 1.285
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 133 -38 1.285
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
CH3OO methylperoxy radical 12 A" 170 120 -50 1.414
CH3 Methyl radical 2 A2" 606 484 -123 1.254
CH3 Methyl radical 2 A2" 606 484 -123 1.254
CH3 Methyl radical 2 A2" 606 484 -123 1.254
CH3 Methyl radical 2 A2" 606 484 -123 1.254
CH2OH Hydroxymethyl radical 9 A 234 419 185 0.558
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 96 -262 3.734
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 138 -126 1.917
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 862 -274 1.317
CHOCHCHCH3 2-Butenal 18 A' 230 189 -41 1.219
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.279
C2Cl2 dichloroacetylene 4 Πg 333 275 -58 1.210
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.266
BF3+ boron trifluoride cation 3 E' 1662 934 -728 1.780
BF3+ boron trifluoride cation 4 E' 411 -129 -540 -3.194
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.245
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.387
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
N2O3 Dinitrogen trioxide 9 A" 63 136 73 0.463
SiH- silicon monohydride anion 1 Σ 2175 1791 -384 1.215
SiH- silicon monohydride anion 1 Σ 2175 1791 -384 1.215
SiH- silicon monohydride anion 1 Σ 2175 1791 -384 1.215
SiH- silicon monohydride anion 1 Σ 2175 1791 -384 1.215
H3O+ hydronium 2 A1 954 742 -212 1.285
C3 carbon trimer 3 Πu 63 142 78 0.447
C3 carbon trimer 3 Πu 63 143 80 0.443
C3 carbon trimer 3 Πu 63 142 78 0.447
C3 carbon trimer 3 Πu 63 143 80 0.443
NO3 Nitrogen trioxide 4 E' 360 205 -155 1.754
NO3 Nitrogen trioxide 3 E' 1492 1140 -353 1.310
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.396
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.647
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.646
ClOO chloroperoxy radical 2 A' 414 293 -120 1.411
ClOO chloroperoxy radical 3 A' 201 108 -93 1.858
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
GeH2 germylene 1 A1 1856 910 -946 2.039
GeH2 germylene 2 A1 916 1955 1039 0.468
H2OH2O water dimer 8 A' 103 155 52 0.664
H2OH2O water dimer 11 A" 108 171 63 0.633
H2OH2O water dimer 12 A" 88 140 52 0.629
F3- trifluoride anion 2 Σu 550 412 -138 1.335
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544