return to home page

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
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
HCN+ hydrogen cyanide cation 1 Σ 3050 3558 508 0.857
HCN+ hydrogen cyanide cation 2 Σ 1800 2764 964 0.651
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3F8 perfluoropropane 13 A2 276 203 -73 1.361
CH3COOCH3 methyl acetate 26 A" 136 113 -23 1.203
C5H8 Cyclopentene 18 A' 254 114 -140 2.225
CO2 Carbon dioxide 3 Πu 667 545 -122 1.224
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
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
C6H8 1,4-Cyclohexadiene 19 B1u 108 79 -29 1.369
C4H4 cyclobutadiene 14 B2u 719 596 -123 1.206
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
CH2D2 methane-d2 8 B2 2234 2996 762 0.746
CH2D2 methane-d2 6 B1 3013 2216 -797 1.360
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- hydroxide anion 1 Σ 3738 2547 -1191 1.468
OH Hydroxyl radical 1 Σ 3738 3135 -603 1.192
OH+ hydoxyl cation 1 Σ 3113 2683 -430 1.160
HF Hydrogen fluoride 1 Σ 4138 3553 -585 1.165
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
HN3 hydrogen azide 4 A' 1151 933 -217 1.233
HN3 hydrogen azide 6 A" 607 488 -119 1.244
FOOF Perfluoroperoxide 4 A 202 129 -73 1.569
FOOF Perfluoroperoxide 5 B 614 891 277 0.689
AsH3+ Arsine cation 2 A1 452 658 206 0.687
BeF2 Beryllium fluoride 3 Πu 343 264 -79 1.300
FOOF Perfluoroperoxide 1 A 1210 883 -327 1.371
NO Nitric oxide 1 Σ 1904 3555 1651 0.536
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 7 B2 505 332 -173 1.520
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.518
PO2 Phosphorus dioxide 3 B2 1328 1758 431 0.755
Li2O dilithium oxide 3 Πu 112 93 -19 1.205
C3 carbon trimer 3 Πu 63 -152 -216 -0.416
NH2- amino anion 1 A1 3122 2502 -620 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.299
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
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
ClONO2 Chlorine nitrate 9 A" 124 95 -29 1.307
N2H2 trans-diazine 3 Ag 1529 1273 -256 1.201
SCN thiocyanato radical 1 Σ 1942 2397 455 0.810
Cl3- trichloride anion 2 Σu 327 255 -72 1.283
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
H2OH2O water dimer 12 A" 88 134 46 0.659
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
NCO isocyanato radical 1 Σ 1921 1516 -405 1.267
ZnCH3 Zinc monomethyl 6 E 315 606 291 0.519
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
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