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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 HF/aug-cc-pVTZ
Calculated values were scaled by 0.9104.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
CH3CONH2 Acetamide 20 A 259 141 -118 1.837
CH3COCH3 Acetone 12 A2 77 38 -39 2.004
C2H6O2S Dimethyl sulfone 20 B1 262 216 -46 1.211
CHONH2 formamide 12 A" 289 185 -104 1.560
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
C3F8 perfluoropropane 13 A2 276 225 -51 1.228
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.412
C6H4O2 parabenzoquinone 30 B3u 109 87 -21 1.245
C5H12 Pentane 23 A2 131 103 -28 1.276
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.664
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.214
CH3NHCH3 Dimethylamine 24 A" 257 210 -47 1.224
C5H8 Cyclopentene 18 A' 254 139 -115 1.829
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
NH2CN cyanamide 5 A' 408 616 208 0.662
C4H6O2 2,3-Butanedione 21 Bg 240 131 -109 1.827
C6H4 Benzyne 24 B2 472 294 -178 1.604
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.228
C2H3NO3 Oxamic acid 17 A" 815 636 -179 1.281
C2H3NO3 Oxamic acid 18 A" 745 583 -162 1.279
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.246
C3H6O Oxetane 12 A2 986 812 -174 1.214
C3H6O Oxetane 18 B1 90 73 -17 1.238
HCNO fulminic acid 5 Π 224 551 327 0.407
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.373
C6H10 1,5-Hexadiene 29 Bg 264 175 -89 1.508
COBr2 Carbonic dibromide 4 B1 757 526 -231 1.438
COBr2 Carbonic dibromide 6 B2 512 359 -153 1.425
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.252
CH2D2 methane-d2 8 B2 2234 2954 720 0.756
CH2D2 methane-d2 6 B1 3013 2188 -825 1.377
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.200
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.256
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.346
C2H5 Ethyl radical 9 A' 528 428 -100 1.233
C2H Ethynyl radical 3 Π 372 556 185 0.668
C2H+ Ethynyl cation 3 Π 550 859 309 0.640
CH3 Methyl radical 2 A2" 606 378 -228 1.604
CH3 Methyl radical 2 A2" 606 378 -228 1.604
CH3 Methyl radical 2 A2" 606 378 -228 1.604
CH3 Methyl radical 2 A2" 606 378 -228 1.604
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 A 234 363 129 0.645
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 91 -267 3.946
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 122 -142 2.166
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 857 -279 1.325
C4H9N Cyclobutylamine 21 A' 174 142 -32 1.228
C2Cl2+ dichloroacetylene cation 4 Πg 318 462 144 0.688
C2Cl2+ dichloroacetylene cation 5 Πu 233 193 -40 1.209
FOOF Perfluoroperoxide 2 A 630 1046 416 0.603
FOOF Perfluoroperoxide 3 A 360 519 159 0.693
FOOF Perfluoroperoxide 5 B 614 1040 426 0.590
AsH3+ Arsine cation 2 A1 452 721 269 0.626
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.366
N2O4 Dinitrogen tetroxide 3 Ag 265 413 148 0.641
N2O4 Dinitrogen tetroxide 4 Au 82 61 -21 1.354
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 324 119 0.633
N2O3 Dinitrogen trioxide 8 A" 414 630 216 0.657
N2O3 Dinitrogen trioxide 9 A" 63 109 46 0.578
NS Mononitrogen monosulfide 1 Σ 1219 844 -375 1.444
SiN Silicon nitride 1 Σ 1151 858 -293 1.342
PS phosphorus sulfide 1 Σ 739 491 -248 1.506
CP Carbon monophosphide 1 Σ 1240 923 -316 1.343
S3- Sulfur trimer anion 3 B2 594 484 -110 1.227
CuH Copper monohydride 1 Σ 1941 1495 -446 1.299
SiH- silicon monohydride anion 1 Σ 2175 1750 -425 1.243
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.242
SiH- silicon monohydride anion 1 Σ 2175 1750 -425 1.243
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.242
SF5Cl sulfur chloropentafluoride 5 B1 625 507 -118 1.232
SF5Cl sulfur chloropentafluoride 7 B2 505 341 -164 1.479
SF5Cl sulfur chloropentafluoride 11 E 397 267 -130 1.486
H3O+ hydronium 2 A1 954 769 -185 1.240
AlO Aluminum monoxide 1 Σ 979 719 -260 1.362
FO2 Dioxygen monofluoride 2 A' 579 13 -566 44.703
FO2 Dioxygen monofluoride 3 A' 376 5 -371 71.669
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 700 286 0.591
ClOO chloroperoxy radical 3 A' 201 434 232 0.464
PN+ phosphorus nitride cation 1 Σ 1200 734 -466 1.635
Cl3- trichloride anion 2 Σu 327 -152 -479 -2.151
GeH2 germylene 1 A1 1856 924 -932 2.009
F3- trifluoride anion 2 Σu 550 -570 -1120 -0.964
H2POH Phosphinous acid 9 A" 375 257 -118 1.459
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.827
NNS Nitrogen sulfide 2 Σ 752 545 -207 1.381
ONONO Nitrosyl nitrite 9 B2 380 689 309 0.551