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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/cc-pVTZ
Calculated values were scaled by 0.9616.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 71 -22 1.309
CH3CONH2 Acetamide 20 A 259 163 -95 1.584
CH3OH Methyl alcohol 12 A" 200 290 90 0.691
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
CH3OH Methyl alcohol 12 A" 200 290 90 0.691
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
CHONH2 formamide 12 A" 289 211 -78 1.368
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.217
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.217
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.217
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.217
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.300
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.204
C3F8 perfluoropropane 13 A2 276 216 -60 1.279
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.845
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.225
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
C5H12 Pentane 23 A2 131 109 -22 1.202
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.208
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.212
C5H8 Cyclopentene 18 A' 254 133 -121 1.917
C4H6O2 2,3-Butanedione 9 Ag 614 502 -112 1.223
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.272
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 809 -175 1.216
C2H3NO3 Oxamic acid 17 A" 815 651 -164 1.251
C2H3NO3 Oxamic acid 18 A" 745 610 -135 1.222
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.526
C3H6O Oxetane 12 A2 986 804 -182 1.226
C3H6O Oxetane 18 B1 90 55 -35 1.645
C3H6O Oxetane 23 B2 1228 1015 -213 1.210
C3O2 Carbon suboxide 7 Πu 61 51 -10 1.205
C6H10 1,5-Hexadiene 14 Ag 351 252 -99 1.392
C6H10 1,5-Hexadiene 29 Bg 264 190 -74 1.393
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
COBr2 Carbonic dibromide 4 B1 757 506 -251 1.496
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.513
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 A" 186 112 -74 1.663
CH2D2 methane-d2 6 B1 3013 2242 -771 1.344
CH2D2 methane-d2 8 B2 2234 3029 795 0.738
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.210
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.213
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.209
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.213
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.209
CH3OO methylperoxy radical 12 A" 170 126 -44 1.345
CH3 Methyl radical 2 A2" 606 497 -109 1.220
CH3 Methyl radical 2 A2" 606 497 -109 1.220
CH3 Methyl radical 2 A2" 606 497 -109 1.220
CH3 Methyl radical 2 A2" 606 497 -109 1.220
CH2OH Hydroxymethyl radical 9 A 234 399 165 0.586
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 148 -116 1.783
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.629
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.263
BF3+ boron trifluoride cation 3 E' 1662 972 -689 1.709
BF3+ boron trifluoride cation 4 E' 411 24 -387 17.462
AsH3+ Arsine cation 2 A1 452 664 212 0.681
BrF5 bromine pentafluoride 6 B2 281 219 -62 1.282
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
NO3 Nitrogen trioxide 3 E' 1492 1116 -377 1.337
NO3 Nitrogen trioxide 4 E' 360 214 -146 1.682
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 313 -192 1.615
SF5Cl sulfur chloropentafluoride 11 E 397 248 -149 1.600
ClOO chloroperoxy radical 3 A' 201 86 -116 2.350
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
H3O+ hydronium 2 A1 954 793 -162 1.204
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.624
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.624
GeH2 germylene 1 A1 1856 898 -958 2.067
GeH2 germylene 2 A1 916 1831 915 0.500
Cl3- trichloride anion 2 Σu 327 261 -66 1.255