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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/3-21G*
Calculated values were scaled by 0.9611.

Species Name mode Symmetry Experiment Theory difference ratio
HNCO Isocyanic acid 4 A' 777 594 -183 1.308
HNCO Isocyanic acid 6 A" 656 540 -116 1.215
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3OH Methyl alcohol 12 A" 200 363 163 0.551
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.430
CH3COOCH3 methyl acetate 26 A" 136 101 -35 1.352
CH3COOCH3 methyl acetate 27 A" 110 91 -19 1.205
CO2 Carbon dioxide 3 Πu 667 537 -130 1.242
C5H8 Cyclopentene 18 A' 254 115 -139 2.201
C2H2N4 sym-tetrazine 13 B2u 883 411 -472 2.148
C4H6O2 2,3-Butanedione 16 Au 48 72 24 0.670
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.487
C2H3NO3 Oxamic acid 3 A' 2600 3363 763 0.773
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.272
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 628 -187 1.298
C2H3NO3 Oxamic acid 18 A" 745 601 -144 1.239
C2H3NO3 Oxamic acid 21 A" 162 106 -56 1.526
HCNO fulminic acid 3 Σ 1254 922 -332 1.360
HCNO fulminic acid 5 Π 224 454 230 0.493
Zn(CH3)2 dimethyl zinc 11 E' 134 -95 -229 -1.414
C5H8 1,4-Pentadiene 16 A 137 295 158 0.465
C5H8 1,4-Pentadiene 17 A 102 78 -24 1.306
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.512
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.541
C6H8 1,4-Cyclohexadiene 19 B1u 108 80 -28 1.351
CH2D2 methane-d2 6 B1 3013 2216 -797 1.360
CH2D2 methane-d2 8 B2 2234 2996 762 0.746
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.644
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.645
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.644
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.645
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.361
C4H4 cyclobutadiene 14 B2u 719 592 -127 1.215
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.548
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.547
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.548
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.547
CCl2 dichloromethylene 3 B2 758 591 -167 1.282
OH- hydroxide anion 1 Σ 3738 2496 -1243 1.498
OH+ hydoxyl cation 1 Σ 3113 2625 -488 1.186
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH3 Methyl radical 2 A2" 606 481 -125 1.260
H2CCCCH2 Butatriene 16 B3g 330 259 -71 1.274
H2CCCCH2 Butatriene 10 B2g 544 297 -247 1.830
NH3 Ammonia 2 A1 950 740 -210 1.284
CH3CO Acetyl radical 3 A' 1875 1493 -382 1.256
OH Hydroxyl radical 1 Σ 3738 3097 -641 1.207
O2 Oxygen diatomic 1 Σg 1580 1270 -310 1.244
HClO4 perchloric acid 12 A" 191 28 -163 6.884
BF3+ boron trifluoride cation 3 E' 1662 457 -1205 3.637
BF3+ boron trifluoride cation 4 E' 411 -1498 -1909 -0.274
HCl Hydrogen chloride 1 Σ 2991 2547 -443 1.174
HF Hydrogen fluoride 1 Σ 4138 3605 -534 1.148
HF Hydrogen fluoride 1 Σ 4138 3537 -601 1.170
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.321
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.359
ClF+ clorine monofluoride cation 1 Σ 870 656 -214 1.326
O2+ diatomic oxygen cation 1 Σg 1906 1210 -696 1.575
O2+ diatomic oxygen cation 1 Σg 1906 1210 -696 1.575
O2+ diatomic oxygen cation 1 Σg 1906 1210 -696 1.575
O2+ diatomic oxygen cation 1 Σg 1906 1210 -696 1.575
AsH3+ Arsine cation 2 A1 452 661 209 0.684
HNO2 Nitrous acid 2 A' 1700 1350 -350 1.259
NO Nitric oxide 1 Σ 1904 1437 -467 1.325
NO+ nitric oxide cation 1 Σ 2377 1949 -428 1.220
HN3 hydrogen azide 4 A' 1151 921 -229 1.249
HN3 hydrogen azide 6 A" 607 491 -116 1.236
FOOF Perfluoroperoxide 1 A 1210 847 -363 1.428
FOOF Perfluoroperoxide 4 A 202 135 -67 1.493
PO2 Phosphorus dioxide 3 B2 1328 794 -533 1.671
NCl nitrogen monochloride 1 Σ 828 605 -223 1.368
CuH Copper monohydride 1 Σ 1941 1459 -483 1.331
CuH Copper monohydride 1 Σ 1941 1459 -483 1.331
CuH Copper monohydride 1 Σ 1941 1459 -483 1.331
CuH Copper monohydride 1 Σ 1941 1459 -483 1.331
NO- nitric oxide anion 1 Σ 1363 1002 -361 1.361
Li2O dilithium oxide 3 Πu 112 53 -59 2.115
C3 carbon trimer 3 Πu 63 -176 -239 -0.361
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SiH- silicon monohydride anion 1 Σ 2175 1792 -383 1.214
SF5Cl sulfur chloropentafluoride 5 B1 625 478 -147 1.307
SF5Cl sulfur chloropentafluoride 7 B2 505 330 -175 1.532
SF5Cl sulfur chloropentafluoride 11 E 397 259 -138 1.530
NH2- amino anion 1 A1 3122 2478 -644 1.260
NH2- amino anion 3 B2 3190 2513 -677 1.270
KrF2 Krypton difluoride 1 Σg 449 350 -99 1.283
HOClO Chlorous acid 3 A 978 729 -249 1.342
HOClO Chlorous acid 4 A 592 428 -163 1.382
H2OH2O water dimer 6 A' 311 499 188 0.623
H2OH2O water dimer 7 A' 143 263 120 0.544
H2OH2O water dimer 8 A' 103 208 105 0.496
H2OH2O water dimer 10 A" 523 790 267 0.662
H2OH2O water dimer 11 A" 108 216 108 0.501
H2OH2O water dimer 12 A" 88 131 43 0.674
H3O+ hydronium 2 A1 954 272 -682 3.505
DF Hydrofluoric acid-d 1 Σ 2998 2564 -434 1.169
ClONO2 Chlorine nitrate 1 A' 1737 1262 -474 1.376
ClONO2 Chlorine nitrate 2 A' 1293 1036 -256 1.247
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.709
ClONO2 Chlorine nitrate 8 A" 711 576 -135 1.235
ClONO2 Chlorine nitrate 9 A" 124 97 -27 1.275
N2H2 trans-diazine 3 Ag 1529 1241 -288 1.233
Cl3- trichloride anion 2 Σu 327 261 -66 1.254
OBrO OBrO 1 A1 799 651 -149 1.229
OBrO OBrO 2 A1 312 251 -61 1.243
GeH2 germylene 1 A1 1856 887 -969 2.093
GeH2 germylene 2 A1 916 1815 899 0.505
Na2 Sodium diatomic 1 Σg 159 121 -38 1.318
H2POH Phosphinous acid 9 A" 375 210 -165 1.785
ONONO Nitrosyl nitrite 9 B2 380 575 195 0.661
ONONO Nitrosyl nitrite 1 A1 1740 1331 -409 1.307
ONONO Nitrosyl nitrite 6 B1 140 103 -37 1.364
ONONO Nitrosyl nitrite 7 B2 1697 1275 -422 1.331
ZnCH3 Zinc monomethyl 6 E 315 605 290 0.521
BrONO Bromine nitrite 1 A' 1723 1322 -402 1.304