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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
CH3OH Methyl alcohol 12 A" 200 364 164 0.550
C2H2 Acetylene 4 Πg 612 482 -130 1.270
HNCO Isocyanic acid 4 A' 777 646 -131 1.203
HNCO Isocyanic acid 6 A" 656 536 -120 1.224
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
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 13 B2u 883 664 -219 1.330
CH2NN diazomethane 6 B1 406 251 -155 1.616
C2H2N4 sym-tetrazine 2 Ag 1415 1161 -254 1.219
C2H2N4 sym-tetrazine 3 Ag 1009 792 -217 1.273
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 17 A 102 80 -22 1.282
C5H8 1,4-Pentadiene 16 A 137 296 159 0.462
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
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
CH3 Methyl radical 2 A2" 606 405 -202 1.498
H2CCCCH2 Butatriene 10 B2g 544 209 -335 2.601
OH- hydroxide anion 1 Σ 3738 2673 -1066 1.399
OH+ hydoxyl cation 1 Σ 3113 2676 -438 1.164
CH2CHO Vinyloxy radical 10 A" 703 1020 317 0.689
HF Hydrogen fluoride 1 Σ 4138 3560 -579 1.163
OH Hydroxyl radical 1 Σ 3738 3203 -535 1.167
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.340
HClO4 perchloric acid 12 A" 191 114 -77 1.675
BF3+ boron trifluoride cation 3 E' 1662 2065 404 0.805
N2 Nitrogen diatomic 1 Σg 2359 1751 -607 1.347
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
HN3 hydrogen azide 4 A' 1151 878 -272 1.310
HN3 hydrogen azide 6 A" 607 482 -125 1.259
SOCl2 thionyl chloride 5 A" 455 361 -94 1.261
SOCl2 thionyl chloride 6 A" 284 223 -61 1.271
AsH3+ Arsine cation 2 A1 452 675 223 0.669
FOOF Perfluoroperoxide 1 A 1210 872 -338 1.388
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
NCl3 nitrogen trichloride 1 A1 538 438 -100 1.227
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
N2O3 Dinitrogen trioxide 2 A' 1652 1226 -426 1.348
N2O3 Dinitrogen trioxide 3 A' 1305 1027 -278 1.270
NO Nitric oxide 1 Σ 1904 4212 2308 0.452
N2O3 Dinitrogen trioxide 5 A' 627 504 -123 1.244
BrF5 bromine pentafluoride 6 B2 281 229 -52 1.228
N2O3 Dinitrogen trioxide 7 A' 205 106 -99 1.941
N2O3 Dinitrogen trioxide 9 A" 63 187 124 0.336
PO2 Phosphorus dioxide 3 B2 1328 2425 1098 0.547
CaOH Calcium monohydroxide 2 Σ 353 642 289 0.550
NO+ nitric oxide cation 1 Σ 2377 1432 -944 1.659
NS+ nitrogen sulfide cation 1 Σ 1415 1084 -331 1.306
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
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
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
SCN thiocyanato radical 1 Σ 1942 2595 653 0.748
Na2 Sodium diatomic 1 Σg 159 124 -35 1.286
HOClO Chlorous acid 4 A 592 463 -128 1.277
GeH2 germylene 1 A1 1856 912 -944 2.036
GeH2 germylene 2 A1 916 1874 958 0.489
AsN Arsenic mononitride 1 Σ 1069 704 -364 1.518
BrONO Bromine nitrite 2 A' 836 696 -140 1.201
BrONO Bromine nitrite 6 A" 150 123 -27 1.222
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
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
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.285
H2OH2O water dimer 12 A" 88 131 43 0.671
NNS Nitrogen sulfide 1 Σ 2048 1402 -646 1.460
H2POH Phosphinous acid 9 A" 375 216 -159 1.734
BrONO Bromine nitrite 1 A' 1723 1211 -512 1.423
ONONO Nitrosyl nitrite 1 A1 1740 1153 -587 1.509
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.283
ONONO Nitrosyl nitrite 7 B2 1697 1110 -587 1.529
N2H2 trans-diazine 3 Ag 1529 1085 -444 1.409
ONONO Nitrosyl nitrite 8 B2 705 564 -141 1.250