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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 CCD/6-311G*
Calculated values were scaled by 0.9551.

Species Name mode Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 434 -178 1.410
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
HCN+ hydrogen cyanide cation 1 Σ 3050 3457 407 0.882
HCN+ hydrogen cyanide cation 2 Σ 1800 2672 872 0.674
CH3COOCH3 methyl acetate 27 A" 110 64 -46 1.715
C9H8 Indene 40 A" 690 533 -157 1.295
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
C3F8 perfluoropropane 13 A2 276 223 -53 1.236
C6H5CN phenyl cyanide 19 B1 688 563 -125 1.222
C6H5Cl chlorobenzene 18 B1 685 481 -203 1.423
C6H4O2 parabenzoquinone 17 B2g 241 180 -61 1.337
C6H4O2 parabenzoquinone 30 B3u 109 84 -25 1.296
C5H8 Cyclopentene 18 A' 254 163 -91 1.556
CH2NN diazomethane 6 B1 406 290 -116 1.400
C6H5F Fluorobenzene 18 B1 685 549 -136 1.248
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.936
NH2CN cyanamide 5 A' 408 686 278 0.595
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.232
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.469
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.234
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.277
C6H8 1,4-Cyclohexadiene 23 B2g 403 335 -68 1.203
CO+ carbon monoxide cation 1 Σ 2214 2616 402 0.846
CO+ carbon monoxide cation 1 Σ 2214 2616 402 0.846
CO+ carbon monoxide cation 1 Σ 2214 2616 402 0.846
CO+ carbon monoxide cation 1 Σ 2214 2616 402 0.846
CH2D2 methane-d2 6 B1 3013 2240 -773 1.345
CH2D2 methane-d2 8 B2 2234 3024 790 0.739
NaOH sodium hydroxide 3 Π 300 229 -71 1.309
ZnS Zinc sulfide 1 Σ 459 351 -108 1.307
LiOH lithium hydroxide 3 Π 257 394 137 0.651
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.373
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.373
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 102 -69 1.673
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.668
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 102 -69 1.673
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.668
C2H5 Ethyl radical 9 A' 528 430 -98 1.227
CN Cyano radical 1 Σ 2069 2536 467 0.816
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.668
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.668
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C2H Ethynyl radical 2 Σ 1841 2249 408 0.819
C2H Ethynyl radical 3 Π 372 727 356 0.511
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.530
CH3 Methyl radical 2 A2" 606 432 -175 1.405
CH3 Methyl radical 2 A2" 606 432 -175 1.405
CH3 Methyl radical 2 A2" 606 432 -175 1.405
CH3 Methyl radical 2 A2" 606 432 -175 1.405
C2Cl2 dichloroacetylene 4 Πg 333 180 -153 1.854
BF3+ boron trifluoride cation 3 E' 1662 2081 420 0.798
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.294
FOOF Perfluoroperoxide 1 A 1210 978 -232 1.238
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
CaF2 Calcium difluoride 2 A1 120 51 -69 2.338
ZnCl Zinc monochloride 1 Σ 391 298 -92 1.309
Cu2 Copper dimer 1 Σg 265 218 -46 1.212
AsH3+ Arsine cation 2 A1 452 651 199 0.695
Li2O dilithium oxide 3 Πu 112 83 -29 1.350
C3 carbon trimer 3 Πu 63 103 40 0.613
C3 carbon trimer 3 Πu 63 104 40 0.613
C3 carbon trimer 3 Πu 63 103 40 0.613
C3 carbon trimer 3 Πu 63 104 40 0.613
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.561
SiH- silicon monohydride anion 1 Σ 2175 1686 -489 1.290
SiH- silicon monohydride anion 1 Σ 2175 1686 -489 1.290
SiH- silicon monohydride anion 1 Σ 2175 1686 -489 1.290
SiH- silicon monohydride anion 1 Σ 2175 1686 -489 1.290
CaOH Calcium monohydroxide 3 Π 609 369 -240 1.649
NO Nitric oxide 1 Σ 1904 2817 913 0.676
AlO Aluminum monoxide 1 Σ 979 780 -200 1.256
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.328
PN+ phosphorus nitride cation 1 Σ 1200 2283 1083 0.526
SF5Cl sulfur chloropentafluoride 7 B2 505 320 -185 1.577
SF5Cl sulfur chloropentafluoride 11 E 397 250 -147 1.587
PO Phosphorus monoxide 1 Σ 1233 2487 1253 0.496
PO Phosphorus monoxide 1 Σ 1233 2488 1254 0.496
PO Phosphorus monoxide 1 Σ 1233 2487 1253 0.496
PO Phosphorus monoxide 1 Σ 1233 2488 1254 0.496
F3- trifluoride anion 2 Σu 550 456 -94 1.205
Cl3- trichloride anion 2 Σu 327 183 -144 1.788
H3O+ hydronium 2 A1 954 770 -184 1.239
ZnH Zinc monohydride 1 Σ 1608 1108 -499 1.450
H2OH2O water dimer 11 A" 108 161 53 0.670
H2POH Phosphinous acid 9 A" 375 263 -112 1.425
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.488
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.488
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.488
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.488
ONONO Nitrosyl nitrite 9 B2 380 578 198 0.657
ZnCH3 Zinc monomethyl 6 E 315 615 300 0.512