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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 MP2=FULL/3-21G*
Calculated values were scaled by 0.948.

Species Name mode Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 482 -130 1.270
CH3OH Methyl alcohol 12 A" 200 364 164 0.550
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
HNCO Isocyanic acid 4 A' 777 646 -131 1.203
HNCO Isocyanic acid 6 A" 656 536 -120 1.224
C3F8 perfluoropropane 13 A2 276 201 -75 1.373
CH3COOCH3 methyl acetate 26 A" 136 97 -39 1.408
CH3COOCH3 methyl acetate 27 A" 110 86 -24 1.283
CO2 Carbon dioxide 3 Πu 667 523 -144 1.275
C5H8 Cyclopentene 18 A' 254 129 -125 1.972
C2H2N4 sym-tetrazine 2 Ag 1415 1161 -254 1.219
C2H2N4 sym-tetrazine 3 Ag 1009 792 -217 1.273
C2H2N4 sym-tetrazine 13 B2u 883 664 -219 1.330
CH2NN diazomethane 6 B1 406 251 -155 1.616
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.687
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.563
C2H3NO3 Oxamic acid 3 A' 2600 3322 722 0.783
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.285
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 634 -181 1.286
C2H3NO3 Oxamic acid 18 A" 745 607 -138 1.227
C2H3NO3 Oxamic acid 21 A" 162 109 -53 1.481
Zn(CH3)2 dimethyl zinc 11 E' 134 -98 -232 -1.370
C5H8 1,4-Pentadiene 16 A 137 296 159 0.462
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.282
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.503
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.565
CH3ONO Methyl nitrite 5 A' 1408 1112 -296 1.266
C6H8 1,4-Cyclohexadiene 19 B1u 108 58 -50 1.866
CH2D2 methane-d2 6 B1 3013 2240 -773 1.345
CH2D2 methane-d2 8 B2 2234 3028 794 0.738
C4H4 cyclobutadiene 14 B2u 719 572 -147 1.257
FCN Cyanogen fluoride 3 Π 451 354 -97 1.274
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.651
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.651
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.368
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.368
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.368
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.368
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.553
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.552
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.553
CCl2 dichloromethylene 3 B2 758 596 -162 1.273
CH3 Methyl radical 2 A2" 606 405 -202 1.498
H2CCCCH2 Butatriene 10 B2g 544 209 -335 2.601
H2CCCCH2 Butatriene 16 B3g 330 226 -104 1.462
H2CCCCH2 Butatriene 18 B3u 215 176 -39 1.219
CH3CO Acetyl radical 3 A' 1875 2384 509 0.787
OH- hydroxide anion 1 Σ 3738 2673 -1066 1.399
OH Hydroxyl radical 1 Σ 3738 3203 -535 1.167
OH+ hydoxyl cation 1 Σ 3113 2676 -438 1.164
HClO4 perchloric acid 12 A" 191 114 -77 1.675
N2 Nitrogen diatomic 1 Σg 2359 1751 -607 1.347
SOCl2 thionyl chloride 6 A" 284 223 -61 1.271
SOCl2 thionyl chloride 5 A" 455 361 -94 1.261
O2 Oxygen diatomic 1 Σg 1580 914 -666 1.728
O2+ diatomic oxygen cation 1 Σg 1906 667 -1239 2.858
O2+ diatomic oxygen cation 1 Σg 1906 667 -1239 2.858
O2+ diatomic oxygen cation 1 Σg 1906 667 -1239 2.858
O2+ diatomic oxygen cation 1 Σg 1906 667 -1239 2.858
CH2CHO Vinyloxy radical 10 A" 703 1020 317 0.689
HN3 hydrogen azide 4 A' 1151 878 -272 1.310
HN3 hydrogen azide 6 A" 607 482 -125 1.259
HF Hydrogen fluoride 1 Σ 4138 3560 -579 1.163
BF3+ boron trifluoride cation 3 E' 1662 2065 404 0.805
FOOF Perfluoroperoxide 1 A 1210 872 -338 1.388
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.340
FOOF Perfluoroperoxide 4 A 202 134 -68 1.510
FOOF Perfluoroperoxide 5 B 614 883 269 0.696
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.336
BrF5 bromine pentafluoride 6 B2 281 229 -52 1.228
N2O3 Dinitrogen trioxide 9 A" 63 187 124 0.336
NCl3 nitrogen trichloride 1 A1 538 438 -100 1.227
AsH3+ Arsine cation 2 A1 452 675 223 0.669
NO Nitric oxide 1 Σ 1904 4212 2308 0.452
NO+ nitric oxide cation 1 Σ 2377 1432 -944 1.659
N2O3 Dinitrogen trioxide 2 A' 1652 1226 -426 1.348
N2O3 Dinitrogen trioxide 3 A' 1305 1027 -278 1.270
N2O3 Dinitrogen trioxide 5 A' 627 504 -123 1.244
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.941
NS+ nitrogen sulfide cation 1 Σ 1415 1084 -331 1.306
Li2O dilithium oxide 3 Πu 112 75 -36 1.486
FO Oxygen monofluoride 1 Σ 1053 1747 694 0.603
C3 carbon trimer 3 Πu 63 -129 -192 -0.493
CaOH Calcium monohydroxide 2 Σ 353 642 289 0.550
HOBr Hypobromous acid 1 A' 3615 3212 -403 1.125
HOBr Hypobromous acid 1 A' 3615 3212 -403 1.125
HOBr Hypobromous acid 1 A' 3615 3212 -403 1.125
HOBr Hypobromous acid 1 A' 3615 3212 -403 1.125
NH2- amino anion 1 A1 3122 2583 -539 1.209
NH2- amino anion 3 B2 3190 2637 -553 1.210
PO2 Phosphorus dioxide 3 B2 1328 2425 1098 0.547
H3O+ hydronium 2 A1 954 342 -613 2.794
DF Hydrofluoric acid-d 1 Σ 2998 2581 -417 1.162
PO+ phosphorus monoxide cation 1 Σ 1405 1150 -255 1.221
ClONO2 Chlorine nitrate 2 A' 1293 1014 -279 1.275
ClONO2 Chlorine nitrate 6 A' 434 353 -81 1.231
ClONO2 Chlorine nitrate 7 A' 273 217 -57 1.261
ClONO2 Chlorine nitrate 8 A" 711 570 -141 1.248
ClONO2 Chlorine nitrate 9 A" 124 103 -21 1.202
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.327
SF5Cl sulfur chloropentafluoride 7 B2 505 323 -182 1.566
SF5Cl sulfur chloropentafluoride 11 E 397 255 -142 1.557
HOClO Chlorous acid 4 A 592 463 -128 1.277
SCN thiocyanato radical 1 Σ 1942 2595 653 0.748
GeH2 germylene 1 A1 1856 912 -944 2.036
GeH2 germylene 2 A1 916 1874 958 0.489
N2H2 trans-diazine 3 Ag 1529 1085 -444 1.409
Na2 Sodium diatomic 1 Σg 159 124 -35 1.286
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.283
ONONO Nitrosyl nitrite 7 B2 1697 1110 -587 1.529
ONONO Nitrosyl nitrite 8 B2 705 564 -141 1.250
AsN Arsenic mononitride 1 Σ 1069 704 -364 1.518
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.285
H2POH Phosphinous acid 9 A" 375 216 -159 1.734
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
NNS Nitrogen sulfide 1 Σ 2048 1402 -646 1.460
BrONO Bromine nitrite 1 A' 1723 1211 -512 1.423
BrONO Bromine nitrite 2 A' 836 696 -140 1.201
BrONO Bromine nitrite 6 A" 150 123 -27 1.222
ONONO Nitrosyl nitrite 1 A1 1740 1153 -587 1.509
H2OH2O water dimer 6 A' 311 504 193 0.617
H2OH2O water dimer 7 A' 143 266 123 0.537
H2OH2O water dimer 8 A' 103 207 104 0.498
H2OH2O water dimer 10 A" 523 806 283 0.649
H2OH2O water dimer 11 A" 108 213 105 0.508
H2OH2O water dimer 12 A" 88 131 43 0.671