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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/6-31G*
Calculated values were scaled by 0.9237.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
CH3COCH3 Acetone 12 A2 77 48 -29 1.599
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.209
HCN+ hydrogen cyanide cation 2 Σ 1800 2604 804 0.691
C2H2 Acetylene 4 Πg 612 480 -132 1.276
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.233
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CH3COOCH3 methyl acetate 27 A" 110 81 -29 1.360
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.289
C6H4O2 parabenzoquinone 30 B3u 109 86 -22 1.260
CH3OCHO methyl formate 11 A' 767 615 -152 1.247
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.746
CH3OCHO methyl formate 17 A" 332 161 -171 2.058
CH3OCHO methyl formate 18 A" 130 55 -75 2.374
NH2CN cyanamide 5 A' 408 631 223 0.646
C4H6O2 2,3-Butanedione 21 Bg 240 122 -118 1.960
C2H3NO3 Oxamic acid 3 A' 2600 3472 872 0.749
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.231
C2H3NO3 Oxamic acid 16 A" 984 801 -183 1.228
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.251
C2H3NO3 Oxamic acid 18 A" 745 600 -145 1.241
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.321
C3O2 Carbon suboxide 7 Πu 61 93 32 0.655
HCNO fulminic acid 5 Π 224 346 122 0.647
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.203
CH3ONO Methyl nitrite 15 A" 186 36 -150 5.222
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.499
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.503
CH2D2 methane-d2 6 B1 3013 2206 -807 1.366
CH2D2 methane-d2 8 B2 2234 2978 744 0.750
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.320
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.320
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.483
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.483
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
NaOH sodium hydroxide 3 Π 300 164 -136 1.831
C2H5 Ethyl radical 9 A' 528 423 -105 1.248
C2H Ethynyl radical 3 Π 372 705 334 0.527
CH3 Methyl radical 2 A2" 606 393 -214 1.544
CH3 Methyl radical 2 A2" 606 393 -214 1.544
CH3 Methyl radical 2 A2" 606 393 -214 1.544
CH3 Methyl radical 2 A2" 606 393 -214 1.544
CH2OH Hydroxymethyl radical 8 A 482 707 225 0.682
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
OH- hydroxide anion 1 Σ 3738 3268 -471 1.144
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.263
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.313
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.228
FOOF Perfluoroperoxide 1 A 1210 1000 -210 1.210
FOOF Perfluoroperoxide 5 B 614 928 314 0.661
O3 Ozone 3 B2 1042 1544 502 0.675
ZnCN Zinc monocyanide 3 Π 212 103 -109 2.053
NO Nitric oxide 1 Σ 1904 2814 910 0.677
NO2 Nitrogen dioxide 3 B2 1618 2441 823 0.663
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.691
N2O3 Dinitrogen trioxide 7 A' 205 294 89 0.697
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
NS Mononitrogen monosulfide 1 Σ 1219 1013 -206 1.204
Li2O dilithium oxide 3 Πu 112 87 -25 1.288
FO Oxygen monofluoride 1 Σ 1053 2744 1691 0.384
C3 carbon trimer 3 Πu 63 123 59 0.517
C3 carbon trimer 3 Πu 63 122 59 0.518
C3 carbon trimer 3 Πu 63 123 59 0.517
C3 carbon trimer 3 Πu 63 122 59 0.518
CaOH Calcium monohydroxide 3 Π 609 378 -231 1.613
CaOH Calcium monohydroxide 2 Σ 353 596 243 0.592
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.341
SF5Cl sulfur chloropentafluoride 7 B2 505 322 -183 1.568
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.569
ZnH2 Zinc hydride 3 Πu 633 487 -145 1.299
PO Phosphorus monoxide 1 Σ 1233 2511 1278 0.491
PN+ phosphorus nitride cation 1 Σ 1200 2387 1187 0.503
AlO Aluminum monoxide 1 Σ 979 745 -234 1.314
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
Cl3- trichloride anion 2 Σu 327 181 -146 1.804
F3- trifluoride anion 2 Σu 550 416 -134 1.322
ClOO chloroperoxy radical 2 A' 414 989 575 0.418
ClOO chloroperoxy radical 3 A' 201 458 257 0.440
GeH2 germylene 1 A1 1856 875 -981 2.121
Mg2 Magnesium diatomic 1 Σg 51 15 -37 3.507
Mg2 Magnesium diatomic 1 Σg 51 15 -37 3.507
Al2 Aluminum diatomic 1 Σg 286 447 161 0.640
GeH2 germylene 2 A1 916 1702 786 0.538
H2POH Phosphinous acid 9 A" 375 256 -119 1.464
ONONO Nitrosyl nitrite 9 B2 380 644 264 0.590