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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 0.9376.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H2 Acetylene 4 Πg 612 464 -148 1.320
HCN+ hydrogen cyanide cation 1 Σ 3050 3480 430 0.876
HCN+ hydrogen cyanide cation 2 Σ 1800 2697 897 0.667
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.415
C3F8 perfluoropropane 13 A2 276 213 -63 1.297
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.436
C6H4O2 parabenzoquinone 16 B2g 794 656 -138 1.211
C6H4O2 parabenzoquinone 17 B2g 241 179 -62 1.345
C6H4O2 parabenzoquinone 30 B3u 109 83 -26 1.309
C6H5CN phenyl cyanide 19 B1 688 551 -137 1.248
C3H2N2 Malononitrile 6 A1 167 136 -31 1.227
C6H5Cl chlorobenzene 18 B1 685 519 -166 1.320
C5H8 Cyclopentene 18 A' 254 158 -96 1.604
C6H5F Fluorobenzene 18 B1 685 523 -162 1.311
NH2CN cyanamide 5 A' 408 641 233 0.636
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.250
C2H3NO3 Oxamic acid 16 A" 984 766 -218 1.285
C2H3NO3 Oxamic acid 17 A" 815 636 -179 1.281
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.265
C2H3NO3 Oxamic acid 20 A" 315 242 -73 1.300
C2H3NO3 Oxamic acid 21 A" 162 42 -120 3.884
HCNO fulminic acid 5 Π 224 187 -37 1.200
C4H6O2 2,3-Butanedione 21 Bg 240 117 -123 2.050
C6H4F2 1,4-difluorobenzene 16 B2g 692 511 -181 1.354
C5H8 1,4-Pentadiene 16 A 137 283 146 0.483
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.248
COBr2 Carbonic dibromide 4 B1 757 491 -266 1.542
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.540
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.286
CH2D2 methane-d2 6 B1 3013 2256 -757 1.336
CH2D2 methane-d2 8 B2 2234 3045 811 0.734
GeO2 Germanium dioxide 3 Πu 196 159 -37 1.231
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.384
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.384
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.386
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.639
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.639
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.639
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 104 -67 1.639
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
CH3 Methyl radical 2 A2" 606 388 -219 1.565
CH3 Methyl radical 2 A2" 606 388 -219 1.565
CH3 Methyl radical 2 A2" 606 388 -219 1.565
CH3 Methyl radical 2 A2" 606 388 -219 1.565
CH3OO methylperoxy radical 12 A" 170 140 -30 1.218
C2Cl2 dichloroacetylene 4 Πg 333 195 -138 1.704
C2Cl2+ dichloroacetylene cation 5 Πu 233 169 -64 1.378
HClO4 perchloric acid 12 A" 191 157 -34 1.214
BF3+ boron trifluoride cation 3 E' 1662 2069 407 0.803
BrF5 bromine pentafluoride 6 B2 281 225 -56 1.247
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.220
FOOF Perfluoroperoxide 1 A 1210 937 -273 1.292
AsH3+ Arsine cation 2 A1 452 661 209 0.684
ZnCN Zinc monocyanide 3 Π 212 74 -138 2.870
NO Nitric oxide 1 Σ 1904 3090 1186 0.616
N2O3 Dinitrogen trioxide 9 A" 63 133 70 0.475
Li2O dilithium oxide 3 Πu 112 80 -32 1.394
C3 carbon trimer 3 Πu 63 100 37 0.634
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.637
CaOH Calcium monohydroxide 2 Σ 353 603 250 0.585
CaOH Calcium monohydroxide 3 Π 609 387 -222 1.574
ZnH2 Zinc hydride 3 Πu 633 473 -160 1.337
PO Phosphorus monoxide 1 Σ 1233 3026 1792 0.408
SiH- silicon monohydride anion 1 Σ 2175 1773 -402 1.227
SiH- silicon monohydride anion 1 Σ 2175 1771 -404 1.228
SiH- silicon monohydride anion 1 Σ 2175 1773 -402 1.227
SiH- silicon monohydride anion 1 Σ 2175 1771 -404 1.228
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.386
SF5Cl sulfur chloropentafluoride 7 B2 505 310 -195 1.631
PN+ phosphorus nitride cation 1 Σ 1200 2106 906 0.570
Cl3- trichloride anion 2 Σu 327 212 -115 1.540
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.680
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
ONONO Nitrosyl nitrite 9 B2 380 564 184 0.674