return to home page

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/6-31G*
Calculated values were scaled by 0.9258.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 169 56 0.670
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.700
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.207
CH3COCH3 Acetone 12 A2 77 48 -29 1.610
HCN+ hydrogen cyanide cation 2 Σ 1800 2388 588 0.754
C2H2 Acetylene 4 Πg 612 469 -143 1.304
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.233
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 58 -17 1.295
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.371
C6H4O2 parabenzoquinone 30 B3u 109 86 -22 1.257
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.742
CH3OCHO methyl formate 11 A' 767 615 -152 1.248
CH3OCHO methyl formate 17 A" 332 162 -170 2.048
CH3OCHO methyl formate 18 A" 130 56 -74 2.330
NH2CN cyanamide 5 A' 408 631 223 0.647
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.958
C2H3NO3 Oxamic acid 15 A' 328 267 -61 1.231
C2H3NO3 Oxamic acid 16 A" 984 802 -182 1.227
C2H3NO3 Oxamic acid 17 A" 815 653 -162 1.248
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.238
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.313
C2H3NO3 Oxamic acid 3 A' 2600 3477 877 0.748
C3O2 Carbon suboxide 7 Πu 61 95 34 0.644
HCNO fulminic acid 5 Π 224 331 107 0.677
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.500
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.507
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.263
CH2D2 methane-d2 6 B1 3013 2203 -810 1.367
CH2D2 methane-d2 8 B2 2234 2975 741 0.751
CaO Calcium monoxide 1 Σ 732 597 -135 1.227
NaOH sodium hydroxide 3 Π 300 152 -148 1.974
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.474
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.486
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.474
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.486
C2H5 Ethyl radical 9 A' 528 424 -104 1.245
C2H Ethynyl radical 3 Π 372 614 243 0.605
CH2OH Hydroxymethyl radical 8 A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 A 234 410 176 0.570
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH3 Methyl radical 2 A2" 606 394 -212 1.539
OH- hydroxide anion 1 Σ 3738 3239 -499 1.154
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.262
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.314
FOOF Perfluoroperoxide 1 A 1210 1000 -210 1.210
FOOF Perfluoroperoxide 5 B 614 918 304 0.669
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.229
O3 Ozone 3 B2 1042 1443 401 0.722
ZnCN Zinc monocyanide 3 Π 212 105 -107 2.017
C3 carbon trimer 3 Πu 63 125 62 0.506
C3 carbon trimer 3 Πu 63 125 62 0.506
C3 carbon trimer 3 Πu 63 125 62 0.506
C3 carbon trimer 3 Πu 63 125 62 0.506
NO Nitric oxide 1 Σ 1904 2638 734 0.722
NO2 Nitrogen dioxide 3 B2 1618 3242 1624 0.499
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.692
N2O3 Dinitrogen trioxide 9 A" 63 125 62 0.505
CaOH Calcium monohydroxide 2 Σ 353 595 242 0.593
CaOH Calcium monohydroxide 3 Π 609 374 -235 1.628
Li2O dilithium oxide 3 Πu 112 80 -31 1.390
AlO Aluminum monoxide 1 Σ 979 782 -197 1.252
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.340
SF5Cl sulfur chloropentafluoride 7 B2 505 322 -183 1.567
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.567
FO2 Dioxygen monofluoride 2 A' 579 1179 600 0.491
FO2 Dioxygen monofluoride 3 A' 376 603 227 0.623
ClOO chloroperoxy radical 2 A' 414 992 578 0.417
ClOO chloroperoxy radical 3 A' 201 456 254 0.442
PN+ phosphorus nitride cation 1 Σ 1200 2689 1489 0.446
ZnH2 Zinc hydride 3 Πu 633 482 -151 1.312
SiH- silicon monohydride anion 1 Σ 2175 1699 -476 1.280
SiH- silicon monohydride anion 1 Σ 2175 1699 -476 1.280
SiH- silicon monohydride anion 1 Σ 2175 1699 -476 1.280
SiH- silicon monohydride anion 1 Σ 2175 1699 -476 1.280
Cl3- trichloride anion 2 Σu 327 189 -138 1.733
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.564
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.564
PO Phosphorus monoxide 1 Σ 1233 2792 1559 0.442
Al2 Aluminum diatomic 1 Σg 286 441 155 0.648
GeH2 germylene 1 A1 1856 873 -983 2.125
GeH2 germylene 2 A1 916 1693 777 0.541
H2POH Phosphinous acid 9 A" 375 256 -119 1.466
ONONO Nitrosyl nitrite 9 B2 380 638 258 0.596
ClS2 Sulfur chloride 1 A' 662 466 -196 1.422
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530