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 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
HCN+ hydrogen cyanide cation 2 Σ 1800 2672 872 0.674
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
C9H8 Indene 40 A" 690 533 -157 1.295
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
CH3COOCH3 methyl acetate 27 A" 110 64 -46 1.715
C3F8 perfluoropropane 13 A2 276 223 -53 1.236
C6H5CN phenyl cyanide 19 B1 688 563 -125 1.222
C6H4O2 parabenzoquinone 17 B2g 241 180 -61 1.337
C6H4O2 parabenzoquinone 30 B3u 109 84 -25 1.296
C6H5Cl chlorobenzene 18 B1 685 481 -203 1.423
C5H8 Cyclopentene 18 A' 254 163 -91 1.556
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.936
CH2NN diazomethane 6 B1 406 290 -116 1.400
NH2CN cyanamide 5 A' 408 686 278 0.595
C6H5F Fluorobenzene 18 B1 685 549 -136 1.248
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.469
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.234
C6H8 1,4-Cyclohexadiene 23 B2g 403 335 -68 1.203
C5H8 1,4-Pentadiene 17 A 102 83 -19 1.232
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.277
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)- 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
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
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
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.294
BF3+ boron trifluoride cation 3 E' 1662 2081 420 0.798
FOOF Perfluoroperoxide 1 A 1210 978 -232 1.238
NO Nitric oxide 1 Σ 1904 2817 913 0.676
CaF2 Calcium difluoride 2 A1 120 51 -69 2.338
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
ZnCl Zinc monochloride 1 Σ 391 298 -92 1.309
AsH3+ Arsine cation 2 A1 452 651 199 0.695
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.561
CaOH Calcium monohydroxide 3 Π 609 369 -240 1.649
Cu2 Copper dimer 1 Σg 265 218 -46 1.212
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
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
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.328
SF5Cl sulfur chloropentafluoride 7 B2 505 320 -185 1.577
SF5Cl sulfur chloropentafluoride 11 E 397 250 -147 1.587
ZnH Zinc monohydride 1 Σ 1608 1108 -499 1.450
PN+ phosphorus nitride cation 1 Σ 1200 2283 1083 0.526
Cl3- trichloride anion 2 Σu 327 183 -144 1.788
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
H2OH2O water dimer 11 A" 108 161 53 0.670
H3O+ hydronium 2 A1 954 770 -184 1.239
AlO Aluminum monoxide 1 Σ 979 780 -200 1.256
F3- trifluoride anion 2 Σu 550 456 -94 1.205
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
ZnCH3 Zinc monomethyl 6 E 315 615 300 0.512
ONONO Nitrosyl nitrite 9 B2 380 578 198 0.657