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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 CID/6-311G*
Calculated values were scaled by 0.9291.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 336 136 0.596
CH3OH Methyl alcohol 12 A" 200 336 136 0.595
CH3OH Methyl alcohol 12 A" 200 336 136 0.596
CH3OH Methyl alcohol 12 A" 200 336 136 0.595
HCN+ hydrogen cyanide cation 2 Σ 1800 2549 749 0.706
C2H2 Acetylene 4 Πg 612 487 -125 1.256
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
CH3COOCH3 methyl acetate 27 A" 110 67 -43 1.630
C6H4O2 parabenzoquinone 30 B3u 109 85 -23 1.270
C4H2 Diacetylene 7 Πg 482 269 -213 1.793
HCNO fulminic acid 5 Π 224 342 118 0.655
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.976
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.228
C2H3NO3 Oxamic acid 17 A" 815 661 -154 1.233
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.238
C2H3NO3 Oxamic acid 20 A" 315 255 -60 1.236
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.540
C2H3NO3 Oxamic acid 2 A' 3229 3648 419 0.885
C2H3NO3 Oxamic acid 3 A' 2600 3522 922 0.738
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
CH2D2 methane-d2 6 B1 3013 2197 -816 1.372
CH2D2 methane-d2 8 B2 2234 2965 731 0.753
LiOH lithium hydroxide 3 Π 257 382 126 0.671
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.258
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
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
COBr2 Carbonic dibromide 4 B1 757 511 -246 1.483
COBr2 Carbonic dibromide 6 B2 512 352 -160 1.455
NaOH sodium hydroxide 3 Π 300 232 -68 1.291
ZnS Zinc sulfide 1 Σ 459 342 -117 1.343
H2 Hydrogen diatomic 1 Σg 4401 3975 -426 1.107
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C2H5 Ethyl radical 9 A' 528 419 -109 1.261
C2H Ethynyl radical 3 Π 372 700 328 0.531
CH3 Methyl radical 2 A2" 606 412 -195 1.473
CH3 Methyl radical 2 A2" 606 412 -195 1.473
CH3 Methyl radical 2 A2" 606 412 -195 1.473
CH3 Methyl radical 2 A2" 606 412 -195 1.473
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
OH- hydroxide anion 1 Σ 3738 3308 -431 1.130
FOOF Perfluoroperoxide 5 B 614 924 310 0.665
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.256
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.218
CuCl Copper monochloride 1 Σ 418 341 -76 1.223
ZnCl Zinc monochloride 1 Σ 391 292 -98 1.336
Li2O dilithium oxide 3 Πu 112 89 -22 1.252
C3 carbon trimer 3 Πu 63 114 51 0.555
C3 carbon trimer 3 Πu 63 113 50 0.559
C3 carbon trimer 3 Πu 63 114 51 0.555
C3 carbon trimer 3 Πu 63 113 50 0.559
MgOH magnesium hydroxide 3 Π 188 86 -102 2.188
Cu2 Copper dimer 1 Σg 265 215 -49 1.230
NO Nitric oxide 1 Σ 1904 2544 640 0.748
SiH- silicon monohydride anion 1 Σ 2175 1651 -524 1.318
SiH- silicon monohydride anion 1 Σ 2175 1651 -524 1.318
SF5Cl sulfur chloropentafluoride 5 B1 625 483 -142 1.293
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.529
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.537
SiH- silicon monohydride anion 1 Σ 2175 1651 -524 1.318
SiH- silicon monohydride anion 1 Σ 2175 1651 -524 1.318
PO Phosphorus monoxide 1 Σ 1233 1936 703 0.637
AlO Aluminum monoxide 1 Σ 979 759 -221 1.291
H3O+ hydronium 2 A1 954 740 -214 1.289
ZnH Zinc monohydride 1 Σ 1608 1063 -545 1.512
PN+ phosphorus nitride cation 1 Σ 1200 2560 1360 0.469
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.116
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.116
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.116
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.116
Cl3- trichloride anion 2 Σu 327 139 -188 2.347
H2OH2O water dimer 11 A" 108 158 50 0.685
F3- trifluoride anion 2 Σu 550 395 -155 1.393
H2POH Phosphinous acid 9 A" 375 266 -109 1.409
Al2 Aluminum diatomic 1 Σg 286 452 166 0.632
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
GeH2 germylene 1 A1 1856 882 -974 2.103
GeH2 germylene 2 A1 916 1752 836 0.523
ONONO Nitrosyl nitrite 9 B2 380 650 270 0.585