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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 QCISD/6-31G**
Calculated values were scaled by 0.9414.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3OH Methyl alcohol 12 A" 200 319 119 0.628
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 319 119 0.628
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 49 -28 1.575
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.249
C6H6 Benzene 8 B2g 703 539 -164 1.303
C2H2 Acetylene 4 Πg 612 438 -174 1.397
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 307 93 0.698
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.263
CBr2F2 Methane, dibromodifluoro- 3 A1 140 319 179 0.439
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.388
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CH3COOCH3 methyl acetate 27 A" 110 70 -40 1.570
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 519 -113 1.217
C6H5CHO benzaldehyde 32 A" 688 537 -151 1.281
C6H5NO2 Nitrobenzene 22 B1 675 521 -154 1.297
C6H5CN phenyl cyanide 19 B1 688 559 -129 1.231
C6H4O2 parabenzoquinone 3 Ag 1667 3088 1421 0.540
C6H4O2 parabenzoquinone 4 Ag 1147 1701 554 0.674
C6H4O2 parabenzoquinone 5 Ag 770 1605 835 0.480
C6H4O2 parabenzoquinone 6 Ag 443 1120 677 0.396
C6H4O2 parabenzoquinone 12 B1u 1354 3070 1716 0.441
C6H4O2 parabenzoquinone 13 B1u 944 1678 734 0.563
C6H4O2 parabenzoquinone 14 B1u 728 1330 602 0.547
C6H4O2 parabenzoquinone 17 B2g 241 919 678 0.262
C6H4O2 parabenzoquinone 19 B2u 1592 3086 1494 0.516
C6H4O2 parabenzoquinone 22 B2u 408 1042 634 0.392
C6H4O2 parabenzoquinone 30 B3u 109 81 -27 1.336
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.796
C6H5Cl chlorobenzene 18 B1 685 530 -155 1.292
C5H12 Pentane 23 A2 131 101 -30 1.295
C3H2N2 Malononitrile 6 A1 167 136 -31 1.229
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.219
C5H8 Cyclopentene 18 A' 254 159 -95 1.593
C2H3N3 1H-1,2,4-Triazole 18 A" 640 506 -134 1.264
C2H4O3 trioxolane124 21 B 193 159 -34 1.217
C4H4N2 Pyridazine 13 A2 421 341 -80 1.233
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.211
C4H6O2 2,3-Butanedione 21 Bg 240 113 -127 2.121
C6H5F Fluorobenzene 18 B1 685 530 -155 1.292
NH2CN cyanamide 5 A' 408 636 228 0.642
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.261
C2H3NO3 Oxamic acid 16 A" 984 758 -226 1.298
C2H3NO3 Oxamic acid 17 A" 815 640 -175 1.274
C2H3NO3 Oxamic acid 18 A" 745 595 -150 1.252
C2H3NO3 Oxamic acid 20 A" 315 248 -67 1.269
C2H3NO3 Oxamic acid 21 A" 162 42 -120 3.889
C6H4F2 1,4-difluorobenzene 16 B2g 692 514 -178 1.346
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.253
C5H8 1,4-Pentadiene 16 A 137 283 146 0.483
COBr2 Carbonic dibromide 4 B1 757 488 -269 1.553
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.568
C6H10 1,5-Hexadiene 29 Bg 264 157 -107 1.678
C6H10 1,5-Hexadiene 14 Ag 351 259 -92 1.355
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.274
C2F2 difluoroacetylene 4 Πg 270 195 -75 1.384
CH2D2 methane-d2 6 B1 3013 2254 -759 1.337
CH2D2 methane-d2 8 B2 2234 3043 809 0.734
GeO2 Germanium dioxide 3 Πu 196 150 -45 1.300
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.206
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.230
NaOH sodium hydroxide 3 Π 300 99 -201 3.029
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.384
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.384
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.604
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.601
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.604
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 107 -64 1.601
C4N2 2-Butynedinitrile 3 Σg 692 569 -123 1.217
C2H5 Ethyl radical 9 A' 528 436 -92 1.212
CH3 Methyl radical 2 A2" 606 395 -212 1.536
CH3 Methyl radical 2 A2" 606 395 -212 1.536
CH3 Methyl radical 2 A2" 606 395 -212 1.536
CH3 Methyl radical 2 A2" 606 395 -212 1.536
CH2OH Hydroxymethyl radical 8 A 482 711 229 0.678
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.556
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 856 -280 1.327
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 117 -147 2.248
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 85 -273 4.191
C3H3 Propargyl radical 7 B1 490 396 -94 1.236
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.367
C2Cl2 dichloroacetylene 4 Πg 333 178 -155 1.874
C2Cl2+ dichloroacetylene cation 5 Πu 233 166 -67 1.404
HClO4 perchloric acid 12 A" 191 143 -48 1.333
CuCl Copper monochloride 1 Σ 418 263 -155 1.588
BF3+ boron trifluoride cation 3 E' 1662 568 -1094 2.926
BF3+ boron trifluoride cation 4 E' 411 -1046 -1457 -0.393
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.228
FOOF Perfluoroperoxide 1 A 1210 946 -264 1.280
AsH3+ Arsine cation 2 A1 452 661 209 0.684
BrF5 bromine pentafluoride 6 B2 281 220 -61 1.278
ZnCN Zinc monocyanide 3 Π 212 80 -132 2.637
PCl5 Phosphorus pentachloride 2 A1' 370 276 -94 1.342
O3 Ozone 3 B2 1042 867 -175 1.201
Li2O dilithium oxide 3 Πu 112 42 -69 2.647
C3 carbon trimer 3 Πu 63 47 -17 1.354
C3 carbon trimer 3 Πu 63 47 -17 1.354
C3 carbon trimer 3 Πu 63 47 -17 1.354
C3 carbon trimer 3 Πu 63 47 -17 1.354
CaOH Calcium monohydroxide 2 Σ 353 599 246 0.589
CaOH Calcium monohydroxide 3 Π 609 378 -231 1.611
C4 Carbon tetramer 4 Πg 323 252 -71 1.282
CuH Copper monohydride 1 Σ 1941 613 -1329 3.168
CuH Copper monohydride 1 Σ 1941 613 -1329 3.168
CuH Copper monohydride 1 Σ 1941 613 -1329 3.168
CuH Copper monohydride 1 Σ 1941 613 -1329 3.168
N2O3 Dinitrogen trioxide 9 A" 63 133 70 0.474
CuF Copper monofluoride 1 Σ 623 471 -151 1.321
SiH- silicon monohydride anion 1 Σ 2175 1766 -409 1.231
SiH- silicon monohydride anion 1 Σ 2175 1764 -411 1.233
SiH- silicon monohydride anion 1 Σ 2175 1766 -409 1.231
SiH- silicon monohydride anion 1 Σ 2175 1764 -411 1.233
SF5Cl sulfur chloropentafluoride 5 B1 625 447 -178 1.397
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.644
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.649
ZnH2 Zinc hydride 3 Πu 633 462 -171 1.370
Cl3- trichloride anion 2 Σu 327 219 -108 1.493
Mg2 Magnesium diatomic 1 Σg 51 14 -38 3.758
GeH2 germylene 1 A1 1856 915 -941 2.029
GeH2 germylene 2 A1 916 1932 1016 0.474
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
H2POH Phosphinous acid 9 A" 375 252 -124 1.491