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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
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.422
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.238
C4 Carbon tetramer 4 Πg 323 209 -114 1.548
GeH2 germylene 1 A1 1856 894 -962 2.077
Mg2 Magnesium diatomic 1 Σg 51 101 50 0.507
C4H4N2 Pyridazine 13 A2 421 345 -76 1.220
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
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
CH3OCH2CN Methoxyacetonitrile 15 A' 243 171 -72 1.419
C5H8 1,3-Pentadiene, (E)- 31 A" 361 256 -105 1.409
CH3OCHO methyl formate 18 A" 130 103 -27 1.258
C4H8O Furan, tetrahydro- 33 B 137 47 -90 2.938
C2H6O2S Dimethyl sulfone 13 A2 326 272 -54 1.200
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.300
CHONH2 formamide 12 A" 289 190 -99 1.522
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 229 -47 1.207
CH3COCl Acetyl Chloride 15 A" 166 122 -44 1.358
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
ClOO chloroperoxy radical 3 A' 201 293 91 0.688
C3H6O2 1,3-Dioxolane 6 A 1361 2817 1456 0.483
C3H6O2 1,3-Dioxolane 13 A 658 1217 559 0.540
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 871 -265 1.304
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 155 -109 1.707
AsH3+ Arsine cation 2 A1 452 659 207 0.686
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
C3H6O 2-Propen-1-ol 21 A 554 432 -122 1.283
C3H6O 2-Propen-1-ol 23 A 277 227 -50 1.223
C3H2N2 Malononitrile 6 A1 167 138 -29 1.207
C5H8 Cyclopentene 18 A' 254 136 -118 1.867
CH3COOH Acetic acid 18 A" 93 65 -28 1.435
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.214
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.496
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
C6H10 1,5-Hexadiene 14 Ag 351 252 -99 1.395
ClONO2 Chlorine nitrate 7 A' 273 221 -52 1.236
GeH2 germylene 2 A1 916 1810 894 0.506
C3H6O2 1,3-Dioxolane 4 A 1509 2929 1420 0.515
C2F2 difluoroacetylene 4 Πg 270 202 -68 1.336
C3H7N Cyclopropylamine 12 A' 989 813 -176 1.217
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 142 -28 1.201
C5H8 1,3-Pentadiene, (E)- 32 A" 129 206 77 0.627
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 102 -256 3.501
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.273
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.566
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.236
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 3 A' 2600 3474 874 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C6H10 1,5-Hexadiene 29 Bg 264 189 -75 1.395
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.512
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
C3H4O2 β–Propiolactone 21 A" 113 183 70 0.618
CH3OH Methyl alcohol 12 A" 200 302 102 0.662
CH3NH2 methyl amine 14 A" 1195 943 -252 1.268
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
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.236
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.472
SiH- silicon monohydride anion 1 Σ 2175 1740 -435 1.250
C4H6O2 2,3-Butanedione 13 Au 1111 902 -209 1.232
C5H8 1,4-Pentadiene 31 B 721 593 -128 1.215
C5H8 1,4-Pentadiene 33 B 331 102 -229 3.253
C3H6O2 1,3-Dioxolane 5 A 1480 2899 1419 0.510
CH3OCH2CN Methoxyacetonitrile 24 A" 113 86 -27 1.317
CH3CONH2 Acetamide 20 A 259 120 -139 2.152
CBr2F2 Methane, dibromodifluoro- 3 A1 140 318 178 0.441