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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 B3PW91/6-31+G**
Calculated values were scaled by 0.9601.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.640
CH3COOH Acetic acid 18 A" 93 64 -29 1.463
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3OH Methyl alcohol 12 A" 200 305 105 0.656
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3OH Methyl alcohol 12 A" 200 305 105 0.656
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.246
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.355
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C3F8 perfluoropropane 13 A2 276 212 -64 1.301
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 524 -108 1.207
CH3COOCH3 methyl acetate 27 A" 110 25 -85 4.466
C6H5NO2 Nitrobenzene 2 A1 3080 1584 -1496 1.945
C6H5NO2 Nitrobenzene 3 A1 3050 1454 -1596 2.097
C6H5NO2 Nitrobenzene 5 A1 1480 1150 -330 1.287
C6H5NO2 Nitrobenzene 6 A1 1348 1087 -261 1.241
C6H5NO2 Nitrobenzene 9 A1 1021 833 -188 1.225
C6H5NO2 Nitrobenzene 10 A1 1002 667 -335 1.503
C6H5NO2 Nitrobenzene 11 A1 851 382 -469 2.228
C6H5NO2 Nitrobenzene 14 A2 975 398 -577 2.451
C6H5NO2 Nitrobenzene 15 A2 838 55 -783 15.116
C6H5NO2 Nitrobenzene 18 B1 998 773 -225 1.291
C6H5NO2 Nitrobenzene 19 B1 936 689 -247 1.359
C6H5NO2 Nitrobenzene 20 B1 791 657 -134 1.204
C6H5NO2 Nitrobenzene 21 B1 704 425 -279 1.657
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.124
C6H5NO2 Nitrobenzene 25 B2 3080 1616 -1464 1.906
C6H5NO2 Nitrobenzene 26 B2 3080 1569 -1511 1.963
C6H5NO2 Nitrobenzene 31 B2 1308 1059 -249 1.235
C6H5NO2 Nitrobenzene 32 B2 1162 595 -567 1.952
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.104
C6H5NO2 Nitrobenzene 34 B2 613 246 -367 2.496
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.234
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.710
C5H12 Pentane 23 A2 131 107 -24 1.228
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 156 -37 1.234
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
C2H4O3 trioxolane124 21 B 193 159 -34 1.214
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C4H6O2 2,3-Butanedione 9 Ag 614 501 -113 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 914 -197 1.216
C6H4 Benzyne 24 B2 472 383 -89 1.234
C3H6O Oxetane 18 B1 90 37 -53 2.448
C3H6O Oxetane 23 B2 1228 1020 -208 1.204
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.670
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 18 A" 745 605 -140 1.230
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.532
C3H6O Oxetane 12 A2 986 807 -179 1.222
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C3O2 Carbon suboxide 7 Πu 61 158 97 0.386
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.396
C6H10 1,5-Hexadiene 29 Bg 264 178 -86 1.484
COBr2 Carbonic dibromide 6 B2 512 344 -168 1.490
COBr2 Carbonic dibromide 4 B1 757 523 -234 1.447
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.209
CH3ONO Methyl nitrite 15 A" 186 105 -81 1.772
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.209
CH2D2 methane-d2 6 B1 3013 2255 -758 1.336
CH2D2 methane-d2 8 B2 2234 3046 812 0.734
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.215
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3OO methylperoxy radical 12 A" 170 129 -41 1.320
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 864 -272 1.315
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 141 -123 1.867
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.659
CH3 Methyl radical 2 A2" 606 503 -103 1.205
CH3 Methyl radical 2 A2" 606 503 -103 1.205
CH3 Methyl radical 2 A2" 606 503 -103 1.205
CH3 Methyl radical 2 A2" 606 503 -103 1.205
CH2OH Hydroxymethyl radical 9 A 234 405 171 0.578
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
ClFO3 Perchloryl fluoride 6 E 405 337 -68 1.201
BF3+ boron trifluoride cation 3 E' 1662 964 -698 1.724
BF3+ boron trifluoride cation 4 E' 411 64 -347 6.384
C2Cl2 dichloroacetylene 4 Πg 333 269 -64 1.240
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.308
SF4 Sulfur tetrafluoride 4 A1 228 189 -39 1.207
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.421
AsH3+ Arsine cation 2 A1 452 670 218 0.675
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.405
NO3 Nitrogen trioxide 3 E' 1492 1145 -347 1.303
NO3 Nitrogen trioxide 4 E' 360 264 -96 1.365
C3 carbon trimer 3 Πu 63 149 86 0.425
C3 carbon trimer 3 Πu 63 150 87 0.422
C3 carbon trimer 3 Πu 63 149 86 0.425
C3 carbon trimer 3 Πu 63 150 87 0.422
CaOH Calcium monohydroxide 2 Σ 353 559 206 0.632
CaOH Calcium monohydroxide 3 Π 609 391 -218 1.558
SiH- silicon monohydride anion 1 Σ 2175 1774 -401 1.226
SiH- silicon monohydride anion 1 Σ 2175 1774 -401 1.226
SiH- silicon monohydride anion 1 Σ 2175 1774 -401 1.226
SiH- silicon monohydride anion 1 Σ 2175 1774 -401 1.226
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.415
SF5Cl sulfur chloropentafluoride 7 B2 505 298 -207 1.693
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.683
H3O+ hydronium 2 A1 954 748 -206 1.275
H2OH2O water dimer 8 A' 103 162 59 0.636
H2OH2O water dimer 11 A" 108 179 71 0.603
H2OH2O water dimer 12 A" 88 141 53 0.622
ClOO chloroperoxy radical 2 A' 414 321 -92 1.287
ClOO chloroperoxy radical 3 A' 201 106 -95 1.895
GeH2 germylene 1 A1 1856 912 -944 2.035
GeH2 germylene 2 A1 916 1949 1033 0.470
F3- trifluoride anion 2 Σu 550 440 -110 1.249
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
Cl3- trichloride anion 2 Σu 327 260 -67 1.256
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.535