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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 B3LYP/cc-pVTZ
Calculated values were scaled by 0.9651.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
CH3COCH3 Acetone 12 A2 77 22 -55 3.479
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.317
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
CHONH2 formamide 12 A" 289 206 -82 1.399
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.216
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.216
CH3NO2 Methane, nitro- 11 A" 1583 3052 1469 0.519
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.303
CBr2F2 Methane, dibromodifluoro- 3 A1 140 317 177 0.442
C3F8 perfluoropropane 13 A2 276 217 -59 1.271
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.524
C6H5NO2 Nitrobenzene 31 B2 1308 1064 -244 1.230
C6H5NO2 Nitrobenzene 32 B2 1162 606 -556 1.916
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.106
C6H5NO2 Nitrobenzene 34 B2 613 249 -364 2.464
C6H5NO2 Nitrobenzene 2 A1 3080 1574 -1506 1.956
C6H5NO2 Nitrobenzene 3 A1 3050 1464 -1586 2.083
C6H5NO2 Nitrobenzene 5 A1 1480 1157 -323 1.279
C6H5NO2 Nitrobenzene 6 A1 1348 1080 -268 1.248
C6H5NO2 Nitrobenzene 9 A1 1021 838 -183 1.218
C6H5NO2 Nitrobenzene 10 A1 1002 673 -329 1.489
C6H5NO2 Nitrobenzene 11 A1 851 381 -470 2.231
C6H5NO2 Nitrobenzene 14 A2 975 406 -569 2.402
C6H5NO2 Nitrobenzene 15 A2 838 52 -786 16.158
C6H5NO2 Nitrobenzene 18 B1 998 791 -207 1.262
C6H5NO2 Nitrobenzene 19 B1 936 700 -236 1.337
C6H5NO2 Nitrobenzene 21 B1 704 433 -271 1.625
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.126
C6H5NO2 Nitrobenzene 25 B2 3080 1598 -1482 1.927
C6H5NO2 Nitrobenzene 26 B2 3080 1536 -1544 2.005
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.209
C5H8 Cyclopentene 18 A' 254 129 -125 1.962
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.215
C4H6O2 2,3-Butanedione 9 Ag 614 502 -112 1.223
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.145
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.678
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.259
C2H3NO3 Oxamic acid 16 A" 984 808 -176 1.218
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.256
C2H3NO3 Oxamic acid 18 A" 745 607 -138 1.227
C2H3NO3 Oxamic acid 21 A" 162 62 -100 2.596
C3H6O Oxetane 12 A2 986 811 -175 1.215
C3H6O Oxetane 18 B1 90 63 -27 1.419
C3H6O Oxetane 23 B2 1228 990 -238 1.240
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.368
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.425
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.514
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.548
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.210
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.202
CH2D2 methane-d2 6 B1 3013 2236 -777 1.347
CH2D2 methane-d2 8 B2 2234 3021 787 0.740
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.297
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.297
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.297
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.297
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.216
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.214
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.216
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 141 -30 1.214
CH3OO methylperoxy radical 12 A" 170 124 -46 1.376
C4H9N Cyclobutylamine 21 A' 174 138 -36 1.257
CH2OH Hydroxymethyl radical 9 A 234 406 172 0.576
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.314
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 150 -114 1.766
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 101 -257 3.557
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.276
BF3+ boron trifluoride cation 3 E' 1662 969 -693 1.716
BF3+ boron trifluoride cation 4 E' 411 69 -342 5.920
AsH3+ Arsine cation 2 A1 452 680 228 0.664
BrF5 bromine pentafluoride 6 B2 281 213 -68 1.319
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.205
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.426
PCl5 Phosphorus pentachloride 7 E' 100 83 -17 1.207
C3 carbon trimer 3 Πu 63 101 37 0.629
C3 carbon trimer 3 Πu 63 101 38 0.626
C3 carbon trimer 3 Πu 63 101 37 0.629
C3 carbon trimer 3 Πu 63 101 38 0.626
SiH- silicon monohydride anion 1 Σ 2175 1729 -446 1.258
SiH- silicon monohydride anion 1 Σ 2175 1729 -446 1.258
SiH- silicon monohydride anion 1 Σ 2175 1729 -446 1.258
SiH- silicon monohydride anion 1 Σ 2175 1729 -446 1.258
H3O+ hydronium 2 A1 954 785 -169 1.216
SF5Cl sulfur chloropentafluoride 5 B1 625 460 -165 1.359
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.640
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.632
ClOO chloroperoxy radical 2 A' 414 309 -105 1.341
ClOO chloroperoxy radical 3 A' 201 114 -88 1.773
Cl3- trichloride anion 2 Σu 327 253 -74 1.292
H2POH Phosphinous acid 9 A" 375 255 -120 1.471