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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
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
CH3COOCH3 methyl acetate 26 A" 136 108 -28 1.260
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 6 B1 3013 2173 -840 1.386
CH2D2 methane-d2 8 B2 2234 2938 704 0.760
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
CH3 Methyl radical 2 A2" 606 419 -187 1.446
CCl2 dichloromethylene 3 B2 758 618 -139 1.226
OH- hydroxide anion 1 Σ 3738 2470 -1268 1.514
H2CCCCH2 Butatriene 10 B2g 544 353 -191 1.541
O2 Oxygen diatomic 1 Σg 1580 1296 -284 1.219
FOOF Perfluoroperoxide 1 A 1210 970 -240 1.247
FOOF Perfluoroperoxide 4 A 202 134 -68 1.509
FOOF Perfluoroperoxide 5 B 614 969 355 0.633
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
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
HN3 hydrogen azide 4 A' 1151 924 -227 1.246
HN3 hydrogen azide 6 A" 607 500 -107 1.215
AsH3+ Arsine cation 2 A1 452 653 201 0.692
BeF2 Beryllium fluoride 3 Πu 343 257 -85 1.332
KH Potassium hydride 1 Σ 984 818 -166 1.203
C3 carbon trimer 3 Πu 63 -90 -154 -0.701
Li2O dilithium oxide 3 Πu 112 89 -22 1.249
CaH Calcium monohydride 1 Σ 1298 1066 -232 1.218
Cu2 Copper dimer 1 Σg 265 96 -168 2.745
NCl nitrogen monochloride 1 Σ 828 650 -178 1.274
NH2- amino anion 1 A1 3122 2458 -664 1.270
NH2- amino anion 3 B2 3190 2486 -705 1.284
HOClO Chlorous acid 3 A 978 776 -203 1.261
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
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
ClONO2 Chlorine nitrate 1 A' 1737 1411 -326 1.231
ClONO2 Chlorine nitrate 9 A" 124 101 -23 1.229
SF5Cl sulfur chloropentafluoride 7 B2 505 337 -168 1.498
SF5Cl sulfur chloropentafluoride 11 E 397 266 -131 1.492
H2POH Phosphinous acid 9 A" 375 220 -155 1.706
Cl3- trichloride anion 2 Σu 327 232 -95 1.412
NCO isocyanato radical 1 Σ 1921 1582 -339 1.214
SF5Cl sulfur chloropentafluoride 5 B1 625 485 -140 1.288
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
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
Na2 Sodium diatomic 1 Σg 159 117 -42 1.356
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.968
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
GeH2 germylene 1 A1 1856 875 -981 2.121
GeH2 germylene 2 A1 916 1791 875 0.511
ONONO Nitrosyl nitrite 6 B1 140 112 -28 1.248
ONONO Nitrosyl nitrite 7 B2 1697 1399 -298 1.213
ONONO Nitrosyl nitrite 9 B2 380 618 238 0.615