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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/6-311G*
Calculated values were scaled by 0.9253.

Species Name mode Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 474 -138 1.291
CH3OH Methyl alcohol 12 A" 200 335 135 0.598
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.662
HCN+ hydrogen cyanide cation 2 Σ 1800 2342 542 0.769
CBr2F2 Methane, dibromodifluoro- 3 A1 140 336 196 0.417
C6H4O2 parabenzoquinone 17 B2g 241 200 -41 1.203
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.277
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.987
C6H4 Benzyne 24 B2 472 393 -79 1.200
C2H3NO3 Oxamic acid 2 A' 3229 3630 401 0.889
C2H3NO3 Oxamic acid 3 A' 2600 3505 905 0.742
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.235
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.238
C2H3NO3 Oxamic acid 18 A" 745 600 -145 1.241
C2H3NO3 Oxamic acid 20 A" 315 255 -60 1.237
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.535
C4H2 Diacetylene 7 Πg 482 267 -215 1.806
HCNO fulminic acid 5 Π 224 327 103 0.686
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.201
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.492
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.467
CH2D2 methane-d2 6 B1 3013 2181 -832 1.382
CH2D2 methane-d2 8 B2 2234 2944 710 0.759
ZnS Zinc sulfide 1 Σ 459 339 -120 1.353
H2 Hydrogen diatomic 1 Σg 4401 3949 -452 1.115
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
CH3 Methyl radical 2 A2" 606 408 -199 1.488
OH- hydroxide anion 1 Σ 3738 3259 -479 1.147
CuCl Copper monochloride 1 Σ 418 342 -76 1.221
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.265
NO Nitric oxide 1 Σ 1904 2412 508 0.789
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.225
Li2O dilithium oxide 3 Πu 112 83 -29 1.345
ZnCl Zinc monochloride 1 Σ 391 291 -99 1.341
SiH- silicon monohydride anion 1 Σ 2175 1633 -542 1.332
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.332
SiH- silicon monohydride anion 1 Σ 2175 1633 -542 1.332
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.332
FOOF Perfluoroperoxide 5 B 614 904 290 0.680
Cu2 Copper dimer 1 Σg 265 216 -49 1.226
C3 carbon trimer 3 Πu 63 112 48 0.568
C3 carbon trimer 3 Πu 63 112 49 0.564
C3 carbon trimer 3 Πu 63 112 48 0.568
C3 carbon trimer 3 Πu 63 112 49 0.564
H3O+ hydronium 2 A1 954 739 -215 1.291
ZnH Zinc monohydride 1 Σ 1608 1059 -549 1.519
GeH2 germylene 1 A1 1856 875 -981 2.121
GeH2 germylene 2 A1 916 1733 817 0.529
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.301
SF5Cl sulfur chloropentafluoride 7 B2 505 328 -177 1.538
SF5Cl sulfur chloropentafluoride 11 E 397 257 -140 1.545
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.223
PN+ phosphorus nitride cation 1 Σ 1200 2903 1703 0.413
F3- trifluoride anion 2 Σu 550 436 -114 1.262
H2POH Phosphinous acid 9 A" 375 265 -110 1.416
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
ONONO Nitrosyl nitrite 9 B2 380 637 257 0.596
Cl3- trichloride anion 2 Σu 327 148 -179 2.214
H2OH2O water dimer 11 A" 108 158 50 0.685