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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/6-31G*
Calculated values were scaled by 0.9465.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.674
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3OH Methyl alcohol 12 A" 200 327 127 0.611
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3OH Methyl alcohol 12 A" 200 327 127 0.611
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.206
C6H6 Benzene 8 B2g 703 541 -162 1.300
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.698
C2H2 Acetylene 4 Πg 612 420 -192 1.458
CH3CCH propyne 9 E 633 523 -110 1.211
CH3CCH propyne 10 E 328 260 -68 1.260
HCN+ hydrogen cyanide cation 2 Σ 1800 2712 912 0.664
HCN+ hydrogen cyanide cation 1 Σ 3050 3500 450 0.871
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.208
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 215 -61 1.285
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.323
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.373
C9H8 Indene 40 A" 690 548 -142 1.259
C6H5CN phenyl cyanide 19 B1 688 565 -123 1.217
C6H5CHO benzaldehyde 32 A" 688 543 -145 1.268
C6H4O2 parabenzoquinone 17 B2g 241 188 -53 1.279
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.284
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.786
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 17 A" 332 162 -170 2.045
CH3OCHO methyl formate 18 A" 130 46 -84 2.837
C6H5Cl chlorobenzene 18 B1 685 533 -151 1.284
C5H12 Pentane 23 A2 131 103 -28 1.274
C3H2N2 Malononitrile 6 A1 167 137 -30 1.218
C5H8 Cyclopentene 18 A' 254 158 -96 1.610
NH2CN cyanamide 5 A' 408 663 255 0.615
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.933
C4H2 Diacetylene 7 Πg 482 357 -125 1.351
C4H2 Diacetylene 8 Πu 630 496 -134 1.269
C6H5F Fluorobenzene 18 B1 685 540 -145 1.269
CH3CCCH3 2-Butyne 16 E" 371 228 -143 1.628
C2H3NO3 Oxamic acid 21 A" 162 38 -124 4.319
C2H3NO3 Oxamic acid 20 A" 315 231 -84 1.366
C2H3NO3 Oxamic acid 18 A" 745 597 -148 1.249
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.269
C2H3NO3 Oxamic acid 15 A' 328 265 -63 1.237
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C6H4F2 1,4-difluorobenzene 16 B2g 692 536 -156 1.292
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.527
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.526
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.237
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
CH2D2 methane-d2 6 B1 3013 2244 -769 1.343
CH2D2 methane-d2 8 B2 2234 3030 796 0.737
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
GeO2 Germanium dioxide 3 Πu 196 160 -35 1.220
NaOH sodium hydroxide 3 Π 300 161 -139 1.862
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.665
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.665
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
CN Cyano radical 1 Σ 2069 2521 452 0.821
C2H5 Ethyl radical 9 A' 528 433 -95 1.221
C2H Ethynyl radical 2 Σ 1841 2253 412 0.817
C2H Ethynyl radical 3 Π 372 732 361 0.507
CH3 Methyl radical 2 A2" 606 410 -197 1.480
CH3 Methyl radical 2 A2" 606 410 -197 1.480
CH3 Methyl radical 2 A2" 606 410 -197 1.480
CH3 Methyl radical 2 A2" 606 410 -197 1.480
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.683
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
OH- hydroxide anion 1 Σ 3738 3300 -438 1.133
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.328
BF3+ boron trifluoride cation 3 E' 1662 2088 427 0.796
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.365
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
BrF5 bromine pentafluoride 6 B2 281 228 -53 1.235
MgF2 Magnesium fluoride 3 Πu 165 136 -29 1.209
PCl5 Phosphorus pentachloride 2 A1' 370 282 -88 1.313
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.470
ZnCN Zinc monocyanide 3 Π 212 75 -137 2.843
FOOF Perfluoroperoxide 1 A 1210 945 -265 1.280
O3 Ozone 3 B2 1042 1674 632 0.623
NO Nitric oxide 1 Σ 1904 3120 1215 0.610
NO2 Nitrogen dioxide 3 B2 1618 8186 6568 0.198
CaOH Calcium monohydroxide 2 Σ 353 609 256 0.580
CaOH Calcium monohydroxide 3 Π 609 384 -226 1.588
Li2O dilithium oxide 3 Πu 112 81 -31 1.381
FO Oxygen monofluoride 1 Σ 1053 2476 1423 0.425
C3 carbon trimer 3 Πu 63 101 38 0.628
C3 carbon trimer 3 Πu 63 101 38 0.628
C3 carbon trimer 3 Πu 63 101 38 0.628
C3 carbon trimer 3 Πu 63 101 38 0.628
PO Phosphorus monoxide 1 Σ 1233 3055 1821 0.404
PO Phosphorus monoxide 1 Σ 1233 3054 1821 0.404
PO Phosphorus monoxide 1 Σ 1233 3055 1821 0.404
PO Phosphorus monoxide 1 Σ 1233 3054 1821 0.404
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.246
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.246
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.246
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.246
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 313 -192 1.616
SF5Cl sulfur chloropentafluoride 11 E 397 245 -152 1.621
Cl3- trichloride anion 2 Σu 327 214 -113 1.525
ZnH2 Zinc hydride 3 Πu 633 486 -147 1.302
AlO Aluminum monoxide 1 Σ 979 763 -217 1.284
FO2 Dioxygen monofluoride 1 A' 1487 2454 967 0.606
FO2 Dioxygen monofluoride 2 A' 579 1146 566 0.506
FO2 Dioxygen monofluoride 3 A' 376 617 241 0.609
ClOO chloroperoxy radical 2 A' 414 1010 596 0.410
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
PN+ phosphorus nitride cation 1 Σ 1200 2126 926 0.564
Mg2 Magnesium diatomic 1 Σg 51 310 259 0.165
Mg2 Magnesium diatomic 1 Σg 51 310 259 0.165
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.667
Mg2 Magnesium diatomic 1 Σg 51 310 259 0.165
Mg2 Magnesium diatomic 1 Σg 51 310 259 0.165
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
H2POH Phosphinous acid 9 A" 375 252 -124 1.491