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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 B1B95/3-21G*
Calculated values were scaled by 0.9549.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 367 167 0.544
CH3OH Methyl alcohol 12 A" 200 368 168 0.543
CH3OH Methyl alcohol 12 A" 200 367 167 0.544
CH3OH Methyl alcohol 12 A" 200 368 168 0.543
CH3CONH2 Acetamide 20 A 259 391 132 0.662
CH3COOH Acetic acid 11 A' 657 538 -119 1.220
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.237
C2H6O2S Dimethyl sulfone 20 B1 262 213 -49 1.230
CH3NH2 methyl amine 9 A' 780 646 -134 1.208
CHONH2 formamide 12 A" 289 493 205 0.585
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
HNCO Isocyanic acid 5 A' 577 412 -165 1.401
N(CH3)3 Trimethylamine 7 A1 367 303 -64 1.210
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 516 -116 1.224
CHOCH(CH3)CH3 Propanal, 2-methyl- 17 A' 395 327 -68 1.207
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.234
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.429
C3F8 perfluoropropane 13 A2 276 194 -82 1.421
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.888
C3H6O 2-Propen-1-ol 22 A 377 292 -85 1.293
C2H2O2 Ethanedial 7 Au 127 194 67 0.654
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.315
C4H9N Pyrrolidine 36 A" 65 28 -37 2.317
C5H8 Cyclopentene 18 A' 254 133 -121 1.916
CH2N4 1H-Tetrazole 11 A' 925 762 -163 1.214
C2H2N4 sym-tetrazine 13 B2u 883 719 -164 1.227
N2H4 Hydrazine 6 A 780 594 -186 1.312
N2H4 Hydrazine 12 B 966 788 -178 1.226
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.293
C3O2 Carbon suboxide 7 Πu 61 145 84 0.421
C2N2 Cyanogen 4 Πg 503 755 252 0.667
C5H12 Propane, 2,2-dimethyl- 12 T1 203 310 107 0.654
C2H3NO3 Oxamic acid 3 A' 2600 3369 769 0.772
C2H3NO3 Oxamic acid 15 A' 328 245 -83 1.336
C2H3NO3 Oxamic acid 17 A" 815 666 -149 1.223
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.397
HCNO fulminic acid 5 Π 224 527 303 0.425
C5H8 1,4-Pentadiene 16 A 137 298 161 0.460
C6H10 1,5-Hexadiene 29 Bg 264 188 -76 1.403
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.279
C6H10 1,5-Hexadiene 14 Ag 351 282 -69 1.243
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.454
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.514
CH2D2 methane-d2 6 B1 3013 2251 -762 1.339
CH2D2 methane-d2 8 B2 2234 3042 808 0.734
LiOH lithium hydroxide 3 Π 257 409 153 0.627
C4N2 2-Butynedinitrile 6 Πg 504 907 403 0.556
C4N2 2-Butynedinitrile 8 Πu 472 682 210 0.692
CCl2 dichloromethylene 3 B2 758 609 -149 1.244
CuO Copper Monoxide 1 Σ 640 917 276 0.698
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 138 -33 1.237
CH3OCH2CN Methoxyacetonitrile 15 A' 243 175 -68 1.386
CH3OCH2CN Methoxyacetonitrile 24 A" 113 87 -26 1.301
CH3 Methyl radical 2 A2" 606 464 -142 1.306
CH3 Methyl radical 2 A2" 606 464 -142 1.306
CH3 Methyl radical 2 A2" 606 464 -142 1.306
CH3 Methyl radical 2 A2" 606 464 -142 1.306
C2H Ethynyl radical 3 Π 372 541 170 0.686
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 863 -273 1.317
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.822
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.598
OH Hydroxyl radical 1 Σ 3738 3150 -588 1.187
NF2 Difluoroamino radical 2 A1 573 455 -118 1.261
C2Cl2 dichloroacetylene 4 Πg 333 496 163 0.671
OH+ hydoxyl cation 1 Σ 3113 2571 -543 1.211
HClO4 perchloric acid 12 A" 191 123 -68 1.552
HF Hydrogen fluoride 1 Σ 4138 3529 -610 1.173
HNO3 Nitric acid 7 A' 579 472 -107 1.226
C2Cl2+ dichloroacetylene cation 4 Πg 318 518 200 0.613
O2+ diatomic oxygen cation 1 Σg 1906 1431 -475 1.332
F2O Difluorine monoxide 2 A1 461 382 -79 1.208
BF3+ boron trifluoride cation 3 E' 1662 882 -779 1.883
BF3+ boron trifluoride cation 4 E' 411 -141 -552 -2.924
NH3 Ammonia 2 A1 950 681 -269 1.396
H2SO4 Sulfuric acid 8 A 224 182 -42 1.230
H2SO4 Sulfuric acid 15 B 288 230 -57 1.249
H2O2 Hydrogen peroxide 4 A 371 77 -294 4.830
FNO Nitrosyl fluoride 1 A' 1844 1502 -342 1.228
ClF3 Chlorine trifluoride 6 B2 442 356 -86 1.242
AsF5 Arsenic pentafluoride 7 E' 123 102 -21 1.204
BeF2 Beryllium fluoride 3 Πu 343 252 -91 1.360
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.252
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.405
FOOF Perfluoroperoxide 1 A 1210 956 -254 1.266
FOOF Perfluoroperoxide 4 A 202 160 -42 1.260
FOOF Perfluoroperoxide 5 B 614 938 324 0.655
NF3 Nitrogen trifluoride 2 A1 647 524 -123 1.236
NO2 Nitrogen dioxide 3 B2 1618 1311 -307 1.234
NF3 Nitrogen trifluoride 4 E 492 385 -107 1.276
BrF5 bromine pentafluoride 6 B2 281 209 -72 1.343
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.401
AsH3+ Arsine cation 2 A1 452 705 253 0.641
NaK Sodium Potassium 1 Σ 124 99 -25 1.250
NCl nitrogen monochloride 1 Σ 828 683 -145 1.212
O3 Ozone 2 A1 705 553 -152 1.274
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.299
ND3 Ammonia-d3 2 A1 748 520 -228 1.438
NH2- amino anion 1 A1 3122 2578 -544 1.211
NH2- amino anion 3 B2 3190 2620 -571 1.218
SiH- silicon monohydride anion 1 Σ 2175 1800 -375 1.208
SiH- silicon monohydride anion 1 Σ 2175 1800 -375 1.208
SiH- silicon monohydride anion 1 Σ 2175 1800 -375 1.208
SiH- silicon monohydride anion 1 Σ 2175 1800 -375 1.208
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1249 -274 1.219
Li2O dilithium oxide 3 Πu 112 71 -40 1.568
C3 carbon trimer 3 Πu 63 150 86 0.424
C3 carbon trimer 3 Πu 63 158 94 0.402
C3 carbon trimer 3 Πu 63 150 86 0.424
C3 carbon trimer 3 Πu 63 158 94 0.402
H3O+ hydronium 2 A1 954 485 -470 1.970
DF Hydrofluoric acid-d 1 Σ 2998 2558 -440 1.172
FO2 Dioxygen monofluoride 1 A' 1487 1092 -395 1.362
ClOO chloroperoxy radical 1 A' 1443 1075 -368 1.343
NH Imidogen 1 Σ 3283 2794 -489 1.175
SF5Cl sulfur chloropentafluoride 5 B1 625 456 -169 1.369
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.610
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.635
DO Hydroxyl-d 1 Σ 2720 2293 -427 1.186
Mg2 Magnesium diatomic 1 Σg 51 97 46 0.528
Mg2 Magnesium diatomic 1 Σg 51 97 46 0.528
Mg2 Magnesium diatomic 1 Σg 51 97 46 0.528
Mg2 Magnesium diatomic 1 Σg 51 97 46 0.528
ClS2 Sulfur chloride 2 A' 450 371 -79 1.213
GeH2 germylene 1 A1 1856 890 -966 2.086
GeH2 germylene 2 A1 916 1797 881 0.510
H2OH2O water dimer 3 A' 3601 3184 -417 1.131
H2OH2O water dimer 6 A' 311 527 216 0.590
H2OH2O water dimer 7 A' 143 277 134 0.516
H2OH2O water dimer 8 A' 103 202 99 0.510
H2OH2O water dimer 10 A" 523 852 329 0.614
H2OH2O water dimer 11 A" 108 218 110 0.496
ZnCH3 Zinc monomethyl 6 E 315 631 316 0.499
ONONO Nitrosyl nitrite 6 B1 140 113 -27 1.242
ONONO Nitrosyl nitrite 9 B2 380 603 223 0.631
H2POH Phosphinous acid 9 A" 375 223 -152 1.684