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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
C5H8 1,3-Pentadiene, (E)- 31 A" 361 252 -109 1.430
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
BrF5 bromine pentafluoride 6 B2 281 219 -62 1.282
H3O+ hydronium 2 A1 954 793 -162 1.204
GeH2 germylene 1 A1 1856 898 -958 2.067
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 A" 186 112 -74 1.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C2H3NO3 Oxamic acid 16 A" 984 809 -175 1.216
C2H3NO3 Oxamic acid 18 A" 745 610 -135 1.222
C3H6O Oxetane 23 B2 1228 1015 -213 1.210
C6H12 2-Butene, 2,3-dimethyl- 37 B2u 181 329 148 0.550
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.513
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
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.300
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.204
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.208
C4H8O Furan, tetrahydro- 33 B 137 61 -76 2.263
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.212
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.526
C3H6O Oxetane 18 B1 90 55 -35 1.645
C3O2 Carbon suboxide 7 Πu 61 51 -10 1.205
C6H12 2-Butene, 2,3-dimethyl- 12 Au 182 151 -31 1.207
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
C6H10 1,5-Hexadiene 14 Ag 351 252 -99 1.392
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 208 -49 1.234
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.316
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 148 -116 1.783
AsH3+ Arsine cation 2 A1 452 664 212 0.681
ClOO chloroperoxy radical 3 A' 201 86 -116 2.350
C3H6O2 1,3-Dioxolane 6 A 1361 2821 1460 0.482
C3H6O2 1,3-Dioxolane 13 A 658 1224 566 0.538
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.213
C3H6O 2-Propen-1-ol 21 A 554 430 -124 1.289
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C5H8 Cyclopentene 18 A' 254 133 -121 1.917
CH3COOH Acetic acid 18 A" 93 71 -22 1.309
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.845
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.225
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.629
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.263
BF3+ boron trifluoride cation 4 E' 411 24 -387 17.462
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
GeH2 germylene 2 A1 916 1831 915 0.500
C3H6O2 1,3-Dioxolane 4 A 1509 2918 1409 0.517
C3H7N Cyclopropylamine 12 A' 989 812 -177 1.218
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.210
C5H8 1,3-Pentadiene, (E)- 32 A" 129 203 74 0.636
C4H6O2 2,3-Butanedione 9 Ag 614 502 -112 1.223
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 17 A" 815 651 -164 1.251
C3H6O Oxetane 12 A2 986 804 -182 1.226
C6H10 1,5-Hexadiene 29 Bg 264 190 -74 1.393
COBr2 Carbonic dibromide 4 B1 757 506 -251 1.496
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
C5H12 Pentane 23 A2 131 109 -22 1.202
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3OH Methyl alcohol 12 A" 200 290 90 0.691
CH3NH2 methyl amine 14 A" 1195 937 -258 1.276
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
CH3 Methyl radical 2 A2" 606 497 -109 1.220
BF3+ boron trifluoride cation 3 E' 1662 972 -689 1.709
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
C3H6O2 1,3-Dioxolane 5 A 1480 2885 1405 0.513
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C5H8 1,4-Pentadiene 31 B 721 593 -128 1.215
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.305
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 266 -58 1.219
CH3CONH2 Acetamide 20 A 259 163 -95 1.584
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431