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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/3-21G*
Calculated values were scaled by 0.9565.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
HCN+ hydrogen cyanide cation 1 Σ 3050 3558 508 0.857
HCN+ hydrogen cyanide cation 2 Σ 1800 2764 964 0.651
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CH3COOCH3 methyl acetate 26 A" 136 113 -23 1.203
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3F8 perfluoropropane 13 A2 276 203 -73 1.361
CO2 Carbon dioxide 3 Πu 667 545 -122 1.224
C5H8 Cyclopentene 18 A' 254 114 -140 2.225
C2H2N4 sym-tetrazine 13 B2u 883 477 -406 1.853
C4H6O2 2,3-Butanedione 16 Au 48 78 30 0.617
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.284
C2H3NO3 Oxamic acid 3 A' 2600 3394 794 0.766
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.257
C2H3NO3 Oxamic acid 16 A" 984 803 -181 1.226
C2H3NO3 Oxamic acid 17 A" 815 620 -195 1.315
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.265
C2H3NO3 Oxamic acid 21 A" 162 107 -55 1.513
HCNO fulminic acid 3 Σ 1254 980 -275 1.280
HCNO fulminic acid 5 Π 224 489 264 0.459
C5H8 1,4-Pentadiene 16 A 137 294 157 0.466
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.304
CH2D2 methane-d2 6 B1 3013 2216 -797 1.360
CH2D2 methane-d2 8 B2 2234 2996 762 0.746
C4H4 cyclobutadiene 14 B2u 719 596 -123 1.206
C6H8 1,4-Cyclohexadiene 19 B1u 108 79 -29 1.369
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.645
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.645
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.646
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.363
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.363
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.363
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.587
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.587
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.585
CCl2 dichloromethylene 3 B2 758 606 -152 1.251
CH3 Methyl radical 2 A2" 606 427 -179 1.419
H2CCCCH2 Butatriene 10 B2g 544 278 -266 1.954
H2CCCCH2 Butatriene 16 B3g 330 250 -80 1.318
H2CCCCH2 Butatriene 18 B3u 215 177 -38 1.212
OH Hydroxyl radical 1 Σ 3738 3135 -603 1.192
OH+ hydoxyl cation 1 Σ 3113 2683 -430 1.160
OH- hydroxide anion 1 Σ 3738 2547 -1191 1.468
HF Hydrogen fluoride 1 Σ 4138 3553 -585 1.165
HN3 hydrogen azide 4 A' 1151 933 -217 1.233
HN3 hydrogen azide 6 A" 607 488 -119 1.244
FOOF Perfluoroperoxide 1 A 1210 883 -327 1.371
FOOF Perfluoroperoxide 4 A 202 129 -73 1.569
FOOF Perfluoroperoxide 5 B 614 891 277 0.689
C2Cl2+ dichloroacetylene cation 5 Πu 233 173 -60 1.343
HClO4 perchloric acid 12 A" 191 110 -81 1.732
O2 Oxygen diatomic 1 Σg 1580 1293 -287 1.222
O2+ diatomic oxygen cation 1 Σg 1906 1260 -646 1.513
O2+ diatomic oxygen cation 1 Σg 1906 1260 -646 1.513
O2+ diatomic oxygen cation 1 Σg 1906 1260 -646 1.513
O2+ diatomic oxygen cation 1 Σg 1906 1260 -646 1.513
HNO2 Nitrous acid 2 A' 1700 1380 -319 1.231
AsH3+ Arsine cation 2 A1 452 658 206 0.687
BeF2 Beryllium fluoride 3 Πu 343 264 -79 1.300
C3 carbon trimer 3 Πu 63 -152 -216 -0.416
PO2 Phosphorus dioxide 3 B2 1328 1758 431 0.755
NO Nitric oxide 1 Σ 1904 3555 1651 0.536
Li2O dilithium oxide 3 Πu 112 93 -19 1.205
CuH Copper monohydride 1 Σ 1941 1556 -385 1.248
CuH Copper monohydride 1 Σ 1941 1556 -385 1.248
CuH Copper monohydride 1 Σ 1941 1556 -385 1.248
CuH Copper monohydride 1 Σ 1941 1556 -385 1.248
NH2- amino anion 1 A1 3122 2502 -620 1.248
NH2- amino anion 3 B2 3190 2547 -643 1.253
SiH- silicon monohydride anion 1 Σ 2175 1803 -372 1.206
SiH- silicon monohydride anion 1 Σ 2175 1803 -372 1.206
SiH- silicon monohydride anion 1 Σ 2175 1803 -372 1.206
SiH- silicon monohydride anion 1 Σ 2175 1803 -372 1.206
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.299
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.520
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.518
H3O+ hydronium 2 A1 954 291 -663 3.278
ZnH2 Zinc hydride 2 Σu 1889 1451 -439 1.302
ZnH2 Zinc hydride 3 Πu 633 37 -595 17.071
DF Hydrofluoric acid-d 1 Σ 2998 2576 -422 1.164
ClONO2 Chlorine nitrate 2 A' 1293 1075 -218 1.202
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.307
H2OH2O water dimer 12 A" 88 134 46 0.659
N2H2 trans-diazine 3 Ag 1529 1273 -256 1.201
SCN thiocyanato radical 1 Σ 1942 2397 455 0.810
ONONO Nitrosyl nitrite 5 A2 210 172 -38 1.218
ONONO Nitrosyl nitrite 6 B1 140 107 -33 1.309
ONONO Nitrosyl nitrite 7 B2 1697 1311 -386 1.294
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629
NCO isocyanato radical 1 Σ 1921 1516 -405 1.267
H2OH2O water dimer 6 A' 311 492 181 0.632
H2OH2O water dimer 7 A' 143 259 116 0.552
H2OH2O water dimer 8 A' 103 207 104 0.498
H2OH2O water dimer 10 A" 523 785 262 0.666
H2OH2O water dimer 11 A" 108 213 105 0.507
Na2 Sodium diatomic 1 Σg 159 121 -38 1.317
H2POH Phosphinous acid 9 A" 375 213 -163 1.766
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.744
Cl3- trichloride anion 2 Σu 327 255 -72 1.283
BrONO Bromine nitrite 1 A' 1723 1364 -359 1.263
BrONO Bromine nitrite 6 A" 150 120 -30 1.249
ONONO Nitrosyl nitrite 1 A1 1740 1363 -377 1.277
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519