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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 LSDA/cc-pVTZ
Calculated values were scaled by 0.9885.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 187 74 0.603
CH3COOH Acetic acid 18 A" 93 73 -20 1.276
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 299 99 0.668
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 20 B1 262 205 -57 1.280
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.310
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.224
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.216
C3H6O 2-Propen-1-ol 24 A 188 118 -71 1.600
CH3OCHO methyl formate 18 A" 130 104 -26 1.249
C3H2N2 Malononitrile 6 A1 167 138 -29 1.207
C5H8 Cyclopentene 18 A' 254 162 -92 1.569
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 5 Au 335 276 -59 1.212
C2H2N4 sym-tetrazine 18 B3u 254 18 -236 14.459
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.207
C4H6O2 2,3-Butanedione 13 Au 1111 877 -234 1.266
C4H6O2 2,3-Butanedione 16 Au 48 31 -17 1.545
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.020
C5H12 Propane, 2,2-dimethyl- 12 T1 203 324 121 0.626
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.005
C2H3NO3 Oxamic acid 17 A" 815 675 -140 1.208
C2H3NO3 Oxamic acid 16 A" 984 811 -173 1.213
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 3 A' 2600 3429 829 0.758
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
C6H10 1,5-Hexadiene 14 Ag 351 268 -83 1.311
C6H10 1,5-Hexadiene 29 Bg 264 218 -46 1.211
COBr2 Carbonic dibromide 4 B1 757 512 -245 1.479
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.492
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.258
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.349
CH2D2 methane-d2 6 B1 3013 2271 -742 1.327
CH2D2 methane-d2 8 B2 2234 3067 833 0.728
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.235
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C2H Ethynyl radical 3 Π 372 268 -104 1.389
CH3OO methylperoxy radical 12 A" 170 117 -53 1.448
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 105 -253 3.422
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 161 -103 1.637
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 878 -258 1.294
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.673
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
HClO4 perchloric acid 12 A" 191 152 -39 1.256
BF3+ boron trifluoride cation 3 E' 1662 1225 -436 1.356
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.569
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.329
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.268
PCl5 Phosphorus pentachloride 2 A1' 370 285 -85 1.299
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.214
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.234
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.430
SF5Cl sulfur chloropentafluoride 11 E 397 249 -148 1.595
C3 carbon trimer 3 Πu 63 -90 -153 -0.706
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 312 -193 1.619
B2H6 Diborane 14 B2u 368 267 -101 1.379
ClOO chloroperoxy radical 3 A' 201 323 122 0.623
H3O+ hydronium 2 A1 954 729 -226 1.310
GeH2 germylene 1 A1 1856 882 -974 2.103
GeH2 germylene 2 A1 916 1849 933 0.495
H2OH2O water dimer 6 A' 311 471 160 0.661
H2OH2O water dimer 7 A' 143 268 125 0.534
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 10 A" 523 774 251 0.675
H2OH2O water dimer 11 A" 108 180 72 0.600
H2OH2O water dimer 12 A" 88 50 -38 1.754
H2POH Phosphinous acid 9 A" 375 258 -118 1.457
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430