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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
C2H2 Acetylene 4 Πg 612 420 -192 1.458
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.323
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.373
C6H5CHO benzaldehyde 32 A" 688 543 -145 1.268
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.284
C3H6O 2-Propen-1-ol 21 A 554 431 -123 1.286
C6H5Cl chlorobenzene 18 B1 685 533 -151 1.284
C3H2N2 Malononitrile 6 A1 167 137 -30 1.218
C5H8 Cyclopentene 18 A' 254 158 -96 1.610
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
C2H3NO3 Oxamic acid 21 A" 162 38 -124 4.319
C6H4F2 1,4-difluorobenzene 16 B2g 692 536 -156 1.292
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
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)- 32 A" 171 108 -63 1.585
C2H5 Ethyl radical 9 A' 528 433 -95 1.221
C2H Ethynyl radical 3 Π 372 732 361 0.507
OH- hydroxide anion 1 Σ 3738 3300 -438 1.133
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
NO2 Nitrogen dioxide 3 B2 1618 8186 6568 0.198
Li2O dilithium oxide 3 Πu 112 81 -31 1.381
CaOH Calcium monohydroxide 3 Π 609 384 -226 1.588
FO2 Dioxygen monofluoride 1 A' 1487 2454 967 0.606
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.665
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (E)- 31 A" 361 236 -125 1.529
CN Cyano radical 1 Σ 2069 2521 452 0.821
C2H Ethynyl radical 2 Σ 1841 2253 412 0.817
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.526
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.328
BrF5 bromine pentafluoride 6 B2 281 228 -53 1.235
CaOH Calcium monohydroxide 2 Σ 353 609 256 0.580
C3 carbon trimer 3 Πu 63 101 38 0.628
FO2 Dioxygen monofluoride 3 A' 376 617 241 0.609
ClOO chloroperoxy radical 2 A' 414 1010 596 0.410
Mg2 Magnesium diatomic 1 Σg 51 310 259 0.165
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.206
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.698
CH3CCH propyne 9 E 633 523 -110 1.211
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.208
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 18 A" 130 46 -84 2.837
C4H8O Furan, tetrahydro- 33 B 137 43 -94 3.199
C3H3NO Isoxazole 14 A" 1033 837 -196 1.235
NH2CN cyanamide 5 A' 408 663 255 0.615
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.269
C2H3NO3 Oxamic acid 18 A" 745 597 -148 1.249
HCN+ hydrogen cyanide cation 2 Σ 1800 2712 912 0.664
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.365
PCl5 Phosphorus pentachloride 2 A1' 370 282 -88 1.313
NO Nitric oxide 1 Σ 1904 3120 1215 0.610
ZnCN Zinc monocyanide 3 Π 212 75 -137 2.843
FO Oxygen monofluoride 1 Σ 1053 2476 1423 0.425
AlO Aluminum monoxide 1 Σ 979 763 -217 1.284
FO2 Dioxygen monofluoride 2 A' 579 1146 566 0.506
ZnH2 Zinc hydride 3 Πu 633 486 -147 1.302
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.933
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 15 A' 328 265 -63 1.237
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
CH3CCCH3 2-Butyne 16 E" 371 228 -143 1.628
HCN+ hydrogen cyanide cation 1 Σ 3050 3500 450 0.871
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.237
C5H8 1,3-Pentadiene, (E)- 32 A" 129 188 59 0.686
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.527
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.674
CH3OH Methyl alcohol 12 A" 200 326 126 0.613
CH3NH2 methyl amine 14 A" 1195 945 -250 1.265
C6H4O2 parabenzoquinone 17 B2g 241 188 -53 1.279
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.786
C5H12 Pentane 23 A2 131 103 -28 1.274
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
CH3 Methyl radical 2 A2" 606 410 -197 1.480
BF3+ boron trifluoride cation 3 E' 1662 2088 427 0.796
O3 Ozone 3 B2 1042 1674 632 0.623
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.470
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.246
PO Phosphorus monoxide 1 Σ 1233 3055 1821 0.404
PN+ phosphorus nitride cation 1 Σ 1200 2126 926 0.564
C6H6 Benzene 8 B2g 703 541 -162 1.300
CH3CCH propyne 10 E 328 260 -68 1.260
C6H5CN phenyl cyanide 19 B1 688 565 -123 1.217
CH3OCHO methyl formate 17 A" 332 162 -170 2.045
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C2H3NO3 Oxamic acid 20 A" 315 231 -84 1.366
C5H8 1,4-Pentadiene 31 B 721 581 -140 1.241
C5H8 1,4-Pentadiene 33 B 331 91 -240 3.649