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 B3PW91/6-311G*
Calculated values were scaled by 0.9627.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 67 -26 1.384
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3CONH2 Acetamide 20 A 259 199 -60 1.299
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.246
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
CHONH2 formamide 12 A" 289 215 -74 1.344
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.228
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.433
C2F6 hexafluoroethane 4 A1u 68 56 -12 1.222
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.838
C6H4O2 parabenzoquinone 30 B3u 109 90 -19 1.208
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.651
C5H12 Pentane 23 A2 131 107 -24 1.229
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.224
C5H8 Cyclopentene 18 A' 254 144 -110 1.768
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.213
C4H6O2 2,3-Butanedione 13 Au 1111 924 -187 1.203
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.348
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.658
C3H6O Oxetane 12 A2 986 817 -169 1.206
C3H6O Oxetane 23 B2 1228 1021 -207 1.203
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 16 A" 984 814 -170 1.208
C2H3NO3 Oxamic acid 17 A" 815 679 -136 1.201
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.309
HCNO fulminic acid 5 Π 224 154 -70 1.458
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.379
C6H10 1,5-Hexadiene 29 Bg 264 189 -75 1.395
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.519
CH3ONO Methyl nitrite 15 A" 186 110 -76 1.697
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.210
CH3SSCH3 Disulfide, dimethyl 13 A 117 96 -21 1.223
CH2D2 methane-d2 6 B1 3013 2248 -765 1.340
CH2D2 methane-d2 8 B2 2234 3035 801 0.736
NaOH sodium hydroxide 3 Π 300 53 -247 5.645
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH3 Methyl radical 2 A2" 606 451 -155 1.343
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 146 -118 1.810
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.636
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 867 -269 1.311
OH- hydroxide anion 1 Σ 3738 3330 -409 1.123
C3H3 Propargyl radical 7 B1 490 407 -83 1.205
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.293
BF3+ boron trifluoride cation 4 E' 411 53 -358 7.685
BF3+ boron trifluoride cation 3 E' 1662 953 -709 1.743
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.270
AsH3+ Arsine cation 2 A1 452 690 238 0.655
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.390
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.447
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
NO3 Nitrogen trioxide 3 E' 1492 1133 -360 1.318
NO3 Nitrogen trioxide 4 E' 360 275 -85 1.310
CaOH Calcium monohydroxide 2 Σ 353 638 285 0.554
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
H3O+ hydronium 2 A1 954 684 -270 1.395
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.411
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.681
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.341
FO2 Dioxygen monofluoride 3 A' 376 154 -222 2.447
GeH2 germylene 2 A1 916 1814 898 0.505
ClOO chloroperoxy radical 2 A' 414 301 -113 1.375
ClOO chloroperoxy radical 3 A' 201 130 -71 1.546
GeH2 germylene 1 A1 1856 913 -943 2.033
H2OH2O water dimer 7 A' 143 214 71 0.667
H2OH2O water dimer 8 A' 103 152 49 0.677
H2OH2O water dimer 11 A" 108 182 74 0.595
H2OH2O water dimer 12 A" 88 67 -21 1.309
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
ZnCH3 Zinc monomethyl 6 E 315 600 285 0.525