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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 B3PW91/3-21G*
Calculated values were scaled by 0.9594.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 369 169 0.541
CH3OH Methyl alcohol 12 A" 200 371 171 0.538
CH3OH Methyl alcohol 12 A" 200 369 169 0.541
CH3OH Methyl alcohol 12 A" 200 371 171 0.538
CH3COOH Acetic acid 11 A' 657 544 -113 1.209
CH3CONH2 Acetamide 20 A 259 400 141 0.648
CH3COCH3 Acetone 12 A2 77 61 -16 1.260
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.219
HNCO Isocyanic acid 4 A' 777 575 -201 1.350
HNCO Isocyanic acid 5 A' 577 445 -132 1.298
CHONH2 formamide 12 A" 289 496 207 0.582
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 202 -74 1.365
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.217
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.869
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.788
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.264
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.883
C2H2O2 Ethanedial 7 Au 127 195 68 0.651
CH3OCHO methyl formate 18 A" 130 73 -57 1.778
C4H9N Pyrrolidine 36 A" 65 29 -36 2.241
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.306
C5H8 Cyclopentene 18 A' 254 125 -129 2.030
CH2N4 1H-Tetrazole 11 A' 925 763 -162 1.212
C2H4O3 trioxolane124 21 B 193 159 -34 1.214
C2H2N4 sym-tetrazine 13 B2u 883 728 -155 1.212
N2H4 Hydrazine 6 A 780 601 -179 1.298
N2H4 Hydrazine 12 B 966 800 -166 1.208
C4H6O2 2,3-Butanedione 16 Au 48 35 -13 1.391
C4H6O2 2,3-Butanedione 21 Bg 240 59 -181 4.064
C2N2 Cyanogen 4 Πg 503 760 257 0.662
C3H6O Oxetane 23 B2 1228 949 -279 1.294
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.635
C2H3NO3 Oxamic acid 3 A' 2600 3380 780 0.769
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 17 A" 815 666 -149 1.223
C3H6O Oxetane 7 A1 1018 839 -179 1.214
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.424
HCNO fulminic acid 5 Π 224 529 305 0.424
C3O2 Carbon suboxide 7 Πu 61 146 85 0.417
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.285
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.289
C6H10 1,5-Hexadiene 14 Ag 351 263 -88 1.333
C6H10 1,5-Hexadiene 29 Bg 264 176 -88 1.503
COBr2 Carbonic dibromide 4 B1 757 523 -234 1.446
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.523
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.208
CH3ONO Methyl nitrite 15 A" 186 135 -51 1.374
CH2D2 methane-d2 6 B1 3013 2245 -768 1.342
CH2D2 methane-d2 8 B2 2234 3035 801 0.736
CuO Copper Monoxide 1 Σ 640 917 277 0.698
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 687 215 0.687
LiOH lithium hydroxide 3 Π 257 399 142 0.643
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.232
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.231
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.232
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.231
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
CCl2 dichloromethylene 3 B2 758 601 -157 1.261
C2H Ethynyl radical 3 Π 372 538 167 0.690
CH3OO methylperoxy radical 12 A" 170 136 -34 1.253
CH3 Methyl radical 2 A2" 606 472 -134 1.284
CH3 Methyl radical 2 A2" 606 472 -134 1.284
CH3 Methyl radical 2 A2" 606 472 -134 1.284
CH3 Methyl radical 2 A2" 606 472 -134 1.284
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.576
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.311
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 143 -121 1.840
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 97 -261 3.690
OH+ hydoxyl cation 1 Σ 3113 2601 -513 1.197
OH Hydroxyl radical 1 Σ 3738 3175 -563 1.177
NF2 Difluoroamino radical 2 A1 573 457 -116 1.254
OH- hydroxide anion 1 Σ 3738 2657 -1081 1.407
C2Cl2 dichloroacetylene 4 Πg 333 493 160 0.675
C2Cl2+ dichloroacetylene cation 4 Πg 318 508 190 0.625
C2Cl2+ dichloroacetylene cation 5 Πu 233 193 -40 1.208
HClO4 perchloric acid 12 A" 191 131 -60 1.462
BF3+ boron trifluoride cation 3 E' 1662 925 -736 1.796
BF3+ boron trifluoride cation 4 E' 411 76 -335 5.426
H2SO4 Sulfuric acid 8 A 224 179 -45 1.250
H2SO4 Sulfuric acid 15 B 288 233 -55 1.237
HNO3 Nitric acid 7 A' 579 479 -100 1.209
O2+ diatomic oxygen cation 1 Σg 1906 1422 -483 1.340
O2+ diatomic oxygen cation 1 Σg 1906 1422 -483 1.340
O2+ diatomic oxygen cation 1 Σg 1906 1422 -483 1.340
O2+ diatomic oxygen cation 1 Σg 1906 1422 -483 1.340
NF3 Nitrogen trifluoride 2 A1 647 526 -121 1.231
NF3 Nitrogen trifluoride 4 E 492 388 -104 1.269
FOOF Perfluoroperoxide 1 A 1210 943 -267 1.283
FOOF Perfluoroperoxide 4 A 202 168 -34 1.202
FOOF Perfluoroperoxide 5 B 614 913 299 0.673
AsH3+ Arsine cation 2 A1 452 690 238 0.655
HF Hydrogen fluoride 1 Σ 4138 3544 -594 1.168
NH3 Ammonia 2 A1 950 689 -261 1.378
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.333
BrF5 bromine pentafluoride 6 B2 281 205 -76 1.370
CaF2 Calcium difluoride 2 A1 120 28 -92 4.225
FNO Nitrosyl fluoride 1 A' 1844 1498 -346 1.231
ClF3 Chlorine trifluoride 3 A1 328 273 -55 1.203
ClF3 Chlorine trifluoride 6 B2 442 351 -91 1.258
FNO3 Fluorine nitrate 7 A' 303 249 -54 1.218
PCl5 Phosphorus pentachloride 2 A1' 370 257 -113 1.440
O3 Ozone 2 A1 705 557 -148 1.265
NO2 Nitrogen dioxide 3 B2 1618 1312 -306 1.234
Cu2 Copper dimer 1 Σg 265 219 -46 1.208
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.415
N2O3 Dinitrogen trioxide 1 A' 1832 1526 -306 1.200
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.418
CaOH Calcium monohydroxide 2 Σ 353 631 278 0.559
CaOH Calcium monohydroxide 3 Π 609 472 -137 1.291
Li2O dilithium oxide 3 Πu 112 67 -44 1.658
C3 carbon trimer 3 Πu 63 151 87 0.421
C4 Carbon tetramer 5 Πu 160 133 -27 1.202
DO Hydroxyl-d 1 Σ 2720 2311 -409 1.177
ND3 Ammonia-d3 2 A1 748 527 -221 1.420
NH Imidogen 1 Σ 3283 2829 -453 1.160
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1240 -283 1.229
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.670
NH2- amino anion 1 A1 3122 2573 -549 1.213
NH2- amino anion 3 B2 3190 2613 -578 1.221
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.386
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.662
DF Hydrofluoric acid-d 1 Σ 2998 2569 -429 1.167
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
FO2 Dioxygen monofluoride 1 A' 1487 1100 -387 1.352
H3O+ hydronium 2 A1 954 480 -475 1.990
ClOO chloroperoxy radical 1 A' 1443 1090 -353 1.323
ClONO2 Chlorine nitrate 7 A' 273 220 -53 1.240
H2POH Phosphinous acid 9 A" 375 221 -154 1.695
ClS2 Sulfur chloride 2 A' 450 369 -81 1.219
GeH2 germylene 1 A1 1856 892 -964 2.081
GeH2 germylene 2 A1 916 1794 878 0.511
Mg2 Magnesium diatomic 1 Σg 51 113 62 0.453
Mg2 Magnesium diatomic 1 Σg 51 113 62 0.453
Mg2 Magnesium diatomic 1 Σg 51 113 62 0.453
Mg2 Magnesium diatomic 1 Σg 51 113 62 0.453
ZnCH3 Zinc monomethyl 6 E 315 635 320 0.496
H2OH2O water dimer 3 A' 3601 3148 -453 1.144
H2OH2O water dimer 6 A' 311 546 235 0.569
H2OH2O water dimer 7 A' 143 287 144 0.497
H2OH2O water dimer 8 A' 103 207 104 0.497
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.245
ONONO Nitrosyl nitrite 9 B2 380 593 213 0.640
H2OH2O water dimer 10 A" 523 874 351 0.598
H2OH2O water dimer 11 A" 108 227 119 0.475
Na2 Sodium diatomic 1 Σg 159 255 96 0.625