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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 mPW1PW91/cc-pVTZ
Calculated values were scaled by 0.9592.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3CONH2 Acetamide 20 A 259 159 -99 1.624
CH3COOH Acetic acid 18 A" 93 75 -18 1.232
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
CH3OH Methyl alcohol 12 A" 200 291 91 0.688
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
CH3OH Methyl alcohol 12 A" 200 291 91 0.688
CH3COCH3 Acetone 12 A2 77 24 -53 3.235
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.295
CHONH2 formamide 12 A" 289 209 -79 1.380
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.259
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 216 -60 1.276
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.366
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.224
C3H6O 2-Propen-1-ol 23 A 277 220 -57 1.260
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
C5H12 Pentane 23 A2 131 109 -22 1.205
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.209
C5H8 Cyclopentene 18 A' 254 138 -116 1.840
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.214
C4H6O2 2,3-Butanedione 13 Au 1111 917 -194 1.212
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.301
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C3H6O Oxetane 12 A2 986 805 -181 1.224
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.270
C2H3NO3 Oxamic acid 16 A" 984 815 -169 1.207
C2H3NO3 Oxamic acid 17 A" 815 653 -162 1.248
C2H3NO3 Oxamic acid 18 A" 745 611 -134 1.220
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.493
C3H6O Oxetane 18 B1 90 49 -41 1.840
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.401
C6H10 1,5-Hexadiene 29 Bg 264 186 -78 1.422
COBr2 Carbonic dibromide 4 B1 757 510 -247 1.484
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.492
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
CH2D2 methane-d2 6 B1 3013 2249 -764 1.340
CH2D2 methane-d2 8 B2 2234 3038 804 0.735
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.217
NaOH sodium hydroxide 3 Π 300 137 -163 2.190
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.307
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.208
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.225
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.307
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.208
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 140 -31 1.225
CH3 Methyl radical 2 A2" 606 495 -111 1.225
CH3 Methyl radical 2 A2" 606 495 -111 1.225
CH3 Methyl radical 2 A2" 606 495 -111 1.225
CH3 Methyl radical 2 A2" 606 495 -111 1.225
CH3OO methylperoxy radical 12 A" 170 125 -45 1.358
CH2OH Hydroxymethyl radical 9 A 234 398 164 0.588
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 866 -270 1.312
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 147 -117 1.795
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 97 -261 3.697
BF3+ boron trifluoride cation 3 E' 1662 903 -759 1.841
BF3+ boron trifluoride cation 4 E' 411 -230 -641 -1.785
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.252
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.253
AsH3+ Arsine cation 2 A1 452 665 213 0.680
BrF5 bromine pentafluoride 6 B2 281 226 -55 1.243
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.346
SiH- silicon monohydride anion 1 Σ 2175 1755 -420 1.239
SiH- silicon monohydride anion 1 Σ 2175 1755 -420 1.239
SiH- silicon monohydride anion 1 Σ 2175 1755 -420 1.239
SiH- silicon monohydride anion 1 Σ 2175 1755 -420 1.239
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.591
SF5Cl sulfur chloropentafluoride 11 E 397 252 -145 1.576
H3O+ hydronium 2 A1 954 793 -161 1.203
ClOO chloroperoxy radical 2 A' 414 292 -122 1.417
ClOO chloroperoxy radical 3 A' 201 117 -85 1.724
Cl3- trichloride anion 2 Σu 327 259 -68 1.262
GeH2 germylene 1 A1 1856 901 -955 2.061
GeH2 germylene 2 A1 916 1845 929 0.496
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
H2POH Phosphinous acid 9 A" 375 261 -114 1.438