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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 B3LYP/6-31+G**
Calculated values were scaled by 0.9642.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 66 -27 1.415
CH3OH Methyl alcohol 12 A" 200 302 102 0.663
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
CH3OH Methyl alcohol 12 A" 200 302 102 0.663
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.270
CH3CONH2 Acetamide 20 A 259 213 -46 1.213
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.636
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.345
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.438
C3F8 perfluoropropane 13 A2 276 215 -61 1.284
C2F6 hexafluoroethane 4 A1u 68 56 -12 1.218
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.034
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 524 -108 1.206
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.704
C5H12 Pentane 23 A2 131 109 -22 1.202
C2H4O3 trioxolane124 21 B 193 158 -35 1.218
C6H4 Benzyne 24 B2 472 391 -81 1.208
C4H6O2 2,3-Butanedione 9 Ag 614 501 -113 1.224
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.253
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.676
C3H6O Oxetane 12 A2 986 810 -176 1.217
C3H6O Oxetane 18 B1 90 49 -41 1.828
C3H6O Oxetane 23 B2 1228 996 -232 1.233
C3O2 Carbon suboxide 7 Πu 61 167 106 0.366
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 16 A" 984 794 -190 1.239
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.259
C2H3NO3 Oxamic acid 18 A" 745 604 -141 1.234
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.587
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.370
C6H10 1,5-Hexadiene 29 Bg 264 180 -84 1.467
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
COBr2 Carbonic dibromide 4 B1 757 516 -241 1.468
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.521
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.205
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.226
CH2D2 methane-d2 8 B2 2234 3036 802 0.736
CH2D2 methane-d2 6 B1 3013 2248 -765 1.340
C4H6O Cyclobutanone 12 A2 1163 916 -247 1.270
C4H6O Cyclobutanone 13 A2 909 607 -302 1.497
CaO Calcium monoxide 1 Σ 732 602 -130 1.216
NaOH sodium hydroxide 3 Π 300 230 -70 1.306
C4H6O Cyclobutanone 20 B1 63 12 -51 5.447
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.223
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.225
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.223
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.225
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.691
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.691
CH3OO methylperoxy radical 12 A" 170 128 -42 1.324
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.275
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 864 -272 1.315
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 145 -119 1.818
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 101 -257 3.534
CH2OH Hydroxymethyl radical 9 A 234 412 178 0.568
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.270
HClO4 perchloric acid 12 A" 191 157 -34 1.213
C2Cl2 dichloroacetylene 4 Πg 333 269 -64 1.239
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.314
ClFO3 Perchloryl fluoride 6 E 405 328 -77 1.234
BF3+ boron trifluoride cation 3 E' 1662 962 -700 1.727
BF3+ boron trifluoride cation 4 E' 411 91 -320 4.541
SF4 Sulfur tetrafluoride 4 A1 228 188 -40 1.212
AsH3+ Arsine cation 2 A1 452 684 232 0.660
BrF5 bromine pentafluoride 6 B2 281 193 -88 1.456
PCl5 Phosphorus pentachloride 2 A1' 370 254 -116 1.458
N2O4 Dinitrogen tetroxide 9 B2u 265 214 -51 1.238
C3 carbon trimer 3 Πu 63 178 115 0.356
C3 carbon trimer 3 Πu 63 179 116 0.354
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.479
NO3 Nitrogen trioxide 3 E' 1492 1097 -396 1.361
NO3 Nitrogen trioxide 4 E' 360 250 -110 1.439
C3 carbon trimer 3 Πu 63 178 115 0.356
C3 carbon trimer 3 Πu 63 179 116 0.354
CaOH Calcium monohydroxide 2 Σ 353 558 205 0.633
CaOH Calcium monohydroxide 3 Π 609 390 -219 1.562
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.720
SF5Cl sulfur chloropentafluoride 5 B1 625 435 -190 1.436
SF5Cl sulfur chloropentafluoride 7 B2 505 293 -212 1.721
SiH- silicon monohydride anion 1 Σ 2175 1767 -408 1.231
SiH- silicon monohydride anion 1 Σ 2175 1767 -408 1.231
SiH- silicon monohydride anion 1 Σ 2175 1767 -408 1.231
SiH- silicon monohydride anion 1 Σ 2175 1767 -408 1.231
H3O+ hydronium 2 A1 954 738 -216 1.293
ClOO chloroperoxy radical 2 A' 414 289 -124 1.430
ClOO chloroperoxy radical 3 A' 201 111 -90 1.813
Cl3- trichloride anion 2 Σu 327 254 -73 1.287
H2OH2O water dimer 8 A' 103 164 61 0.628
H2OH2O water dimer 8 A' 103 164 61 0.628
H2OH2O water dimer 11 A" 108 174 66 0.620
H2OH2O water dimer 11 A" 108 174 66 0.620
H2OH2O water dimer 12 A" 88 137 49 0.641
H2OH2O water dimer 12 A" 88 137 49 0.641
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
F3- trifluoride anion 2 Σu 550 448 -102 1.229
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
ZnCH2 Zinc methylene 2 A1 1342 2980 1639 0.450
ZnCH2 Zinc methylene 3 A1 514 1268 754 0.405
Mg2 Magnesium diatomic 1 Σg 51 42 -9 1.210
Mg2 Magnesium diatomic 1 Σg 51 42 -9 1.210
Mg2 Magnesium diatomic 1 Σg 51 42 -9 1.210
Mg2 Magnesium diatomic 1 Σg 51 42 -9 1.210