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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/6-31G(2df,p)
Calculated values were scaled by 0.984.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 185 72 0.612
CH3COOH Acetic acid 18 A" 93 70 -23 1.338
CH3OH Methyl alcohol 12 A" 200 329 129 0.608
C2H6O2S Dimethyl sulfone 13 A2 326 271 -55 1.204
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.296
CH3NH2 methyl amine 14 A" 1195 931 -264 1.283
CH3COCl Acetyl Chloride 15 A" 166 134 -32 1.241
CBr2F2 Methane, dibromodifluoro- 3 A1 140 345 205 0.405
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.523
C3H6O 2-Propen-1-ol 22 A 377 301 -76 1.252
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.590
C3H6O 2-Propen-1-ol 21 A 554 436 -118 1.271
CH3OCHO methyl formate 18 A" 130 90 -40 1.449
C3H2N2 Malononitrile 6 A1 167 139 -28 1.203
C4H8O Furan, tetrahydro- 33 B 137 61 -76 2.259
C5H8 Cyclopentene 18 A' 254 160 -94 1.586
C4H4N2 Pyridazine 13 A2 421 338 -83 1.244
C4H6O2 2,3-Butanedione 13 Au 1111 868 -243 1.280
C4H6O2 2,3-Butanedione 21 Bg 240 51 -189 4.745
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.206
C4H6O2 2,3-Butanedione 16 Au 48 -33 -81 -1.437
C6H4 Benzyne 24 B2 472 382 -90 1.236
C5H12 Propane, 2,2-dimethyl- 12 T1 203 318 115 0.638
C2H3NO3 Oxamic acid 16 A" 984 809 -175 1.217
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.853
C2H3NO3 Oxamic acid 3 A' 2600 3433 833 0.757
C3O2 Carbon suboxide 7 Πu 61 97 36 0.627
Zn(CH3)2 dimethyl zinc 11 E' 134 103 -31 1.298
C5H8 1,4-Pentadiene 31 B 721 594 -127 1.213
C5H8 1,4-Pentadiene 33 B 331 101 -230 3.277
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.210
C5H8 1,4-Pentadiene 16 A 137 282 145 0.485
C6H10 1,5-Hexadiene 29 Bg 264 219 -45 1.205
C6H10 1,5-Hexadiene 14 Ag 351 266 -85 1.318
COBr2 Carbonic dibromide 6 B2 512 348 -164 1.472
COBr2 Carbonic dibromide 4 B1 757 526 -231 1.440
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.269
CH3SSCH3 Disulfide, dimethyl 13 A 117 71 -46 1.638
C3H6O2 1,3-Dioxolane 5 A 1480 2863 1383 0.517
C3H6O2 1,3-Dioxolane 4 A 1509 2901 1392 0.520
C3H6O2 1,3-Dioxolane 6 A 1361 2768 1407 0.492
C3H6O2 1,3-Dioxolane 13 A 658 1213 555 0.542
C6H10 2-Hexyne 25 A' 115 94 -21 1.218
C3H7N Cyclopropylamine 12 A' 989 822 -167 1.203
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 134 -36 1.266
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
C5H8 1,3-Pentadiene, (E)- 32 A" 129 217 88 0.593
C5H8 1,3-Pentadiene, (E)- 31 A" 361 262 -99 1.376
CH3 Methyl radical 2 A2" 606 487 -119 1.245
CH2OH Hydroxymethyl radical 9 A 234 430 196 0.545
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 109 -249 3.291
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 872 -264 1.303
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 165 -99 1.599
C4H6 Methylenecyclopropane 17 B1 360 290 -70 1.242
BF3+ boron trifluoride cation 3 E' 1662 1238 -424 1.342
BF3+ boron trifluoride cation 4 E' 411 259 -152 1.586
AsF5 Arsenic pentafluoride 7 E' 123 98 -25 1.252
BrF5 bromine pentafluoride 6 B2 281 234 -47 1.200
CaF2 Calcium difluoride 2 A1 120 99 -21 1.217
ZnCN Zinc monocyanide 3 Π 212 93 -119 2.281
PCl5 Phosphorus pentachloride 2 A1' 370 290 -80 1.276
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.212
N2O4 Dinitrogen tetroxide 9 B2u 265 217 -48 1.223
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.411
Li2O dilithium oxide 3 Πu 112 163 52 0.683
C3 carbon trimer 3 Πu 63 109 45 0.582
B2Cl4 Diboron tetrachloride 9 E 104 80 -24 1.294
SiH- silicon monohydride anion 1 Σ 2175 1788 -387 1.217
H3O+ hydronium 2 A1 954 728 -227 1.311
ZnH2 Zinc hydride 3 Πu 633 349 -284 1.813
ClOO chloroperoxy radical 3 A' 201 326 124 0.618
B2H6 Diborane 14 B2u 368 265 -103 1.388
GeH2 germylene 2 A1 916 1890 974 0.485
GeH2 germylene 1 A1 1856 898 -958 2.067
Mg2 Magnesium diatomic 1 Σg 51 124 73 0.412
ZnCH3 Zinc monomethyl 6 E 315 563 248 0.559