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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 PBEPBE/cc-pVTZ
Calculated values were scaled by 0.9931.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
CH3CONH2 Acetamide 20 A 259 120 -139 2.152
CH3OH Methyl alcohol 12 A" 200 302 102 0.662
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3OH Methyl alcohol 12 A" 200 302 102 0.662
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3COOH Acetic acid 18 A" 93 65 -28 1.435
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.300
C2H6O2S Dimethyl sulfone 13 A2 326 272 -54 1.200
CHONH2 formamide 12 A" 289 190 -99 1.522
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.207
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.209
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.207
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.209
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.358
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.441
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
C3F8 perfluoropropane 13 A2 276 213 -63 1.294
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.214
C3H6O 2-Propen-1-ol 23 A 277 227 -50 1.223
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
CH3OCHO methyl formate 18 A" 130 103 -27 1.258
C3H2N2 Malononitrile 6 A1 167 138 -29 1.207
C5H8 Cyclopentene 18 A' 254 136 -118 1.867
C2H2N4 sym-tetrazine 18 B3u 254 118 -136 2.156
C4H4N2 Pyridazine 13 A2 421 345 -76 1.220
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.236
C4H6O2 2,3-Butanedione 13 Au 1111 902 -209 1.232
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.437
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.496
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.749
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
C6H10 1,5-Hexadiene 14 Ag 351 252 -99 1.395
C6H10 1,5-Hexadiene 29 Bg 264 189 -75 1.395
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.512
COBr2 Carbonic dibromide 6 B2 512 330 -182 1.553
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.229
CH3ONO Methyl nitrite 15 A" 186 141 -45 1.318
CH2D2 methane-d2 6 B1 3013 2267 -746 1.329
CH2D2 methane-d2 8 B2 2234 3063 829 0.729
C2F2 difluoroacetylene 4 Πg 270 202 -68 1.336
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 142 -28 1.201
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.320
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.419
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.317
CH3OO methylperoxy radical 12 A" 170 123 -47 1.386
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 102 -256 3.501
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 155 -109 1.707
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 871 -265 1.304
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
C3H3 Propargyl radical 7 B1 490 405 -85 1.210
BF3+ boron trifluoride cation 3 E' 1662 1131 -530 1.469
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.566
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
HClO4 perchloric acid 12 A" 191 148 -43 1.292
AsH3+ Arsine cation 2 A1 452 659 207 0.686
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.238
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.472
NO3 Nitrogen trioxide 3 E' 1492 1222 -271 1.222
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.422
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.236
C4 Carbon tetramer 4 Πg 323 209 -114 1.548
C3 carbon trimer 3 Πu 63 -57 -121 -1.106
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
ClOO chloroperoxy radical 3 A' 201 293 91 0.688
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.385
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.674
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
ClONO2 Chlorine nitrate 7 A' 273 221 -52 1.236
H2OH2O water dimer 8 A' 103 156 53 0.660
H2OH2O water dimer 11 A" 108 175 67 0.618
H2OH2O water dimer 12 A" 88 71 -17 1.246
H2POH Phosphinous acid 9 A" 375 246 -129 1.526
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
GeH2 germylene 1 A1 1856 894 -962 2.077
GeH2 germylene 2 A1 916 1810 894 0.506