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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 CISD/3-21G*
Calculated values were scaled by 0.9344.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOCH3 methyl acetate 26 A" 136 108 -28 1.260
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
CHONH2 formamide 12 A" 289 425 137 0.679
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.423
CO2 Carbon dioxide 3 Πu 667 548 -119 1.218
C2H2N4 sym-tetrazine 13 B2u 883 547 -336 1.613
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.665
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.413
C2H3NO3 Oxamic acid 3 A' 2600 3426 826 0.759
C2H3NO3 Oxamic acid 15 A' 328 263 -65 1.249
C2H3NO3 Oxamic acid 17 A" 815 639 -176 1.276
C2H3NO3 Oxamic acid 18 A" 745 601 -144 1.240
C2H3NO3 Oxamic acid 21 A" 162 105 -57 1.548
HCNO fulminic acid 3 Σ 1254 932 -322 1.345
HCNO fulminic acid 5 Π 224 484 260 0.463
Zn(CH3)2 dimethyl zinc 11 E' 134 -83 -217 -1.615
C5H8 1,4-Pentadiene 16 A 137 297 160 0.461
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.274
COBr2 Carbonic dibromide 4 B1 757 513 -244 1.475
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.494
CH2D2 methane-d2 8 B2 2234 2938 704 0.760
CH2D2 methane-d2 6 B1 3013 2173 -840 1.386
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.545
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.545
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.535
CCl2 dichloromethylene 3 B2 758 618 -139 1.226
CH3 Methyl radical 2 A2" 606 419 -187 1.446
H2CCCCH2 Butatriene 10 B2g 544 353 -191 1.541
OH- hydroxide anion 1 Σ 3738 2470 -1268 1.514
OH Hydroxyl radical 1 Σ 3738 3042 -695 1.229
OH+ hydoxyl cation 1 Σ 3113 2566 -548 1.213
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.275
HClO4 perchloric acid 12 A" 191 98 -93 1.940
HF Hydrogen fluoride 1 Σ 4138 3474 -664 1.191
KH Potassium hydride 1 Σ 984 818 -166 1.203
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
AsH3+ Arsine cation 2 A1 452 653 201 0.692
Li2O dilithium oxide 3 Πu 112 89 -22 1.249
FOOF Perfluoroperoxide 5 B 614 969 355 0.633
FOOF Perfluoroperoxide 4 A 202 134 -68 1.509
FOOF Perfluoroperoxide 1 A 1210 970 -240 1.247
HN3 hydrogen azide 6 A" 607 500 -107 1.215
HN3 hydrogen azide 4 A' 1151 924 -227 1.246
O2+ diatomic oxygen cation 1 Σg 1906 1334 -572 1.428
O2+ diatomic oxygen cation 1 Σg 1906 1334 -572 1.428
O2+ diatomic oxygen cation 1 Σg 1906 1334 -572 1.428
O2+ diatomic oxygen cation 1 Σg 1906 1334 -572 1.428
O2 Oxygen diatomic 1 Σg 1580 1296 -284 1.219
SF5Cl sulfur chloropentafluoride 7 B2 505 337 -168 1.498
SF5Cl sulfur chloropentafluoride 11 E 397 266 -131 1.492
C3 carbon trimer 3 Πu 63 -90 -154 -0.701
Cu2 Copper dimer 1 Σg 265 96 -168 2.745
NCl nitrogen monochloride 1 Σ 828 650 -178 1.274
ClONO2 Chlorine nitrate 9 A" 124 101 -23 1.229
NH2- amino anion 1 A1 3122 2458 -664 1.270
NH2- amino anion 3 B2 3190 2486 -705 1.284
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SF5Cl sulfur chloropentafluoride 5 B1 625 485 -140 1.288
HOClO Chlorous acid 3 A 978 776 -203 1.261
H2OH2O water dimer 10 A" 523 775 252 0.675
H2OH2O water dimer 11 A" 108 206 98 0.524
H2OH2O water dimer 12 A" 88 132 44 0.664
H3O+ hydronium 2 A1 954 299 -655 3.191
ZnH2 Zinc hydride 2 Σu 1889 1450 -440 1.303
ZnH2 Zinc hydride 3 Πu 633 46 -587 13.858
DF Hydrofluoric acid-d 1 Σ 2998 2519 -479 1.190
H2POH Phosphinous acid 9 A" 375 220 -155 1.706
CaH Calcium monohydride 1 Σ 1298 1066 -232 1.218
Cl3- trichloride anion 2 Σu 327 232 -95 1.412
ONONO Nitrosyl nitrite 7 B2 1697 1399 -298 1.213
ONONO Nitrosyl nitrite 9 B2 380 618 238 0.615
NCO isocyanato radical 1 Σ 1921 1582 -339 1.214
GeH2 germylene 1 A1 1856 875 -981 2.121
GeH2 germylene 2 A1 916 1791 875 0.511
H2OH2O water dimer 6 A' 311 482 171 0.645
H2OH2O water dimer 7 A' 143 252 109 0.568
H2OH2O water dimer 8 A' 103 202 99 0.511
Na2 Sodium diatomic 1 Σg 159 117 -42 1.356
ClONO2 Chlorine nitrate 1 A' 1737 1411 -326 1.231
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.968
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.248