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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 CCSD/6-31G*
Calculated values were scaled by 0.9443.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 327 127 0.612
CH3OH Methyl alcohol 12 A" 200 327 127 0.612
CH3OH Methyl alcohol 12 A" 200 327 127 0.612
CH3OH Methyl alcohol 12 A" 200 327 127 0.612
C2H2 Acetylene 4 Πg 612 398 -214 1.537
CH3CCH propyne 9 E 633 512 -121 1.236
CH3CCH propyne 10 E 328 253 -75 1.296
CH3CHO Acetaldehyde 15 A" 150 102 -48 1.473
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.694
CBr2F2 Methane, dibromodifluoro- 3 A1 140 322 182 0.435
C9H8 Indene 40 A" 690 554 -136 1.246
COBr2 Carbonic dibromide 4 B1 757 492 -265 1.540
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.545
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.244
CaO Calcium monoxide 1 Σ 732 555 -177 1.319
GeO2 Germanium dioxide 3 Πu 196 155 -41 1.263
C2F2 difluoroacetylene 4 Πg 270 210 -60 1.285
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
CH2D2 methane-d2 6 B1 3013 2231 -782 1.351
CH2D2 methane-d2 8 B2 2234 3011 777 0.742
NaOH sodium hydroxide 3 Π 300 134 -166 2.245
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.566
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.566
C2H5 Ethyl radical 9 A' 528 429 -99 1.230
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH3 Methyl radical 2 A2" 606 410 -196 1.479
BF3+ boron trifluoride cation 3 E' 1662 599 -1063 2.776
BF3+ boron trifluoride cation 4 E' 411 -932 -1343 -0.441
C3H3 Propargyl radical 7 B1 490 397 -93 1.233
CH2OH Hydroxymethyl radical 9 A 234 420 186 0.557
CH2OH Hydroxymethyl radical 8 A 482 702 220 0.686
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.219
C2Cl2 dichloroacetylene 4 Πg 333 184 -149 1.807
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.391
FOOF Perfluoroperoxide 1 A 1210 953 -257 1.270
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.470
ZnCN Zinc monocyanide 3 Π 212 85 -127 2.505
BrF5 bromine pentafluoride 6 B2 281 224 -57 1.257
OClO Chlorine dioxide 1 A1 946 3069 2124 0.308
OClO Chlorine dioxide 2 A1 448 2259 1811 0.198
OClO Chlorine dioxide 3 B2 1110 2889 1778 0.384
NO2 Nitrogen dioxide 1 A1 1318 2266 948 0.582
NO2 Nitrogen dioxide 2 A1 750 1956 1206 0.383
NO2 Nitrogen dioxide 3 B2 1618 2429 811 0.666
CaOH Calcium monohydroxide 2 Σ 353 604 251 0.584
CaOH Calcium monohydroxide 3 Π 609 376 -233 1.619
Li2O dilithium oxide 3 Πu 112 71 -40 1.569
ZnH2 Zinc hydride 3 Πu 633 473 -160 1.337
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
ClOO chloroperoxy radical 2 A' 414 909 496 0.455
GeH2 germylene 1 A1 1856 881 -975 2.107
GeH2 germylene 2 A1 916 1704 788 0.537
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.386
SF5Cl sulfur chloropentafluoride 7 B2 505 310 -195 1.631
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.636
Cl3- trichloride anion 2 Σu 327 223 -104 1.465
ONONO Nitrosyl nitrite 9 B2 380 545 165 0.697
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 51 297 246 0.172
Mg2 Magnesium diatomic 1 Σg 51 297 246 0.172
Mg2 Magnesium diatomic 1 Σg 51 297 246 0.172
Mg2 Magnesium diatomic 1 Σg 51 297 246 0.172