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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
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
CH3COCH3 Acetone 12 A2 77 22 -55 3.479
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.317
CH3NH2 methyl amine 14 A" 1195 942 -253 1.268
CHONH2 formamide 12 A" 289 206 -82 1.399
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.303
CH3NO2 Methane, nitro- 11 A" 1583 3052 1469 0.519
CBr2F2 Methane, dibromodifluoro- 3 A1 140 317 177 0.442
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 3 A1 3050 1464 -1586 2.083
C6H5NO2 Nitrobenzene 10 A1 1002 673 -329 1.489
C6H5NO2 Nitrobenzene 19 B1 936 700 -236 1.337
C6H5NO2 Nitrobenzene 21 B1 704 433 -271 1.625
C6H5NO2 Nitrobenzene 34 B2 613 249 -364 2.464
C6H5NO2 Nitrobenzene 26 B2 3080 1536 -1544 2.005
C6H5NO2 Nitrobenzene 31 B2 1308 1064 -244 1.230
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.106
C6H5NO2 Nitrobenzene 2 A1 3080 1574 -1506 1.956
C6H5NO2 Nitrobenzene 9 A1 1021 838 -183 1.218
C6H5NO2 Nitrobenzene 32 B2 1162 606 -556 1.916
C6H5NO2 Nitrobenzene 6 A1 1348 1080 -268 1.248
C6H5NO2 Nitrobenzene 11 A1 851 381 -470 2.231
C6H5NO2 Nitrobenzene 14 A2 975 406 -569 2.402
C6H5NO2 Nitrobenzene 18 B1 998 791 -207 1.262
C6H5NO2 Nitrobenzene 5 A1 1480 1157 -323 1.279
C6H5NO2 Nitrobenzene 15 A2 838 52 -786 16.158
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.126
C6H5NO2 Nitrobenzene 25 B2 3080 1598 -1482 1.927
C3H6O 2-Propen-1-ol 21 A 554 433 -121 1.280
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.688
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.209
C4H8O Furan, tetrahydro- 33 B 137 56 -81 2.442
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.215
C5H8 Cyclopentene 18 A' 254 129 -125 1.962
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.145
C4H6O2 2,3-Butanedione 9 Ag 614 502 -112 1.223
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.678
C2H3NO3 Oxamic acid 21 A" 162 62 -100 2.596
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.259
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.256
C2H3NO3 Oxamic acid 16 A" 984 808 -176 1.218
C2H3NO3 Oxamic acid 18 A" 745 607 -138 1.227
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
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
C6H12 2-Butene, 2,3-dimethyl- 12 Au 182 151 -31 1.207
C6H12 2-Butene, 2,3-dimethyl- 37 B2u 181 333 152 0.544
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
C5H8 1,4-Pentadiene 31 B 721 597 -124 1.207
C5H8 1,4-Pentadiene 33 B 331 102 -229 3.255
C6H10 1,5-Hexadiene 29 Bg 264 185 -79 1.425
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.368
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.548
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.514
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.210
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.202
C3H6O2 1,3-Dioxolane 6 A 1361 2838 1477 0.480
C3H6O2 1,3-Dioxolane 13 A 658 1224 566 0.537
C3H6O2 1,3-Dioxolane 5 A 1480 2886 1406 0.513
C3H6O2 1,3-Dioxolane 4 A 1509 2922 1413 0.516
C3H7N Cyclopropylamine 12 A' 989 812 -177 1.217
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)- 32 A" 171 141 -30 1.216
C5H8 1,3-Pentadiene, (E)- 32 A" 129 204 75 0.632
C5H8 1,3-Pentadiene, (E)- 31 A" 361 253 -108 1.425
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 4 E' 411 69 -342 5.920
BF3+ boron trifluoride cation 3 E' 1662 969 -693 1.716
AsH3+ Arsine cation 2 A1 452 680 228 0.664
BrF5 bromine pentafluoride 6 B2 281 213 -68 1.319
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.426
PCl5 Phosphorus pentachloride 7 E' 100 83 -17 1.207
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.205
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
C3 carbon trimer 3 Πu 63 101 37 0.629
SiH- silicon monohydride anion 1 Σ 2175 1729 -446 1.258
H3O+ hydronium 2 A1 954 785 -169 1.216
ClOO chloroperoxy radical 3 A' 201 114 -88 1.773
ClOO chloroperoxy radical 2 A' 414 309 -105 1.341