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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
C5H8 1,3-Pentadiene, (E)- 31 A" 361 253 -108 1.429
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.252
BrF5 bromine pentafluoride 6 B2 281 226 -55 1.243
H3O+ hydronium 2 A1 954 793 -161 1.203
ClOO chloroperoxy radical 2 A' 414 292 -122 1.417
GeH2 germylene 1 A1 1856 901 -955 2.061
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
C2H3NO3 Oxamic acid 16 A" 984 815 -169 1.207
C2H3NO3 Oxamic acid 18 A" 745 611 -134 1.220
COBr2 Carbonic dibromide 6 B2 512 343 -169 1.492
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.304
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
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.259
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
C4H8O Furan, tetrahydro- 33 B 137 63 -74 2.174
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.209
C3H6O2 1,3-Dioxolane 6 A 1361 2839 1478 0.479
C3H6O2 1,3-Dioxolane 13 A 658 1230 572 0.535
NaOH sodium hydroxide 3 Π 300 137 -163 2.190
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.208
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
AsH3+ Arsine cation 2 A1 452 665 213 0.680
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.493
C3H6O Oxetane 18 B1 90 49 -41 1.840
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.401
CH3COOH Acetic acid 18 A" 93 75 -18 1.232
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.366
ClOO chloroperoxy radical 3 A' 201 117 -85 1.724
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.224
C3H6O 2-Propen-1-ol 21 A 554 431 -123 1.284
C3H6O 2-Propen-1-ol 23 A 277 220 -57 1.260
C5H8 Cyclopentene 18 A' 254 138 -116 1.840
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 97 -261 3.697
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.253
BF3+ boron trifluoride cation 4 E' 411 -230 -641 -1.785
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.346
GeH2 germylene 2 A1 916 1845 929 0.496
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.214
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.301
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.270
C2H3NO3 Oxamic acid 17 A" 815 653 -162 1.248
C3H6O Oxetane 12 A2 986 805 -181 1.224
C6H10 1,5-Hexadiene 29 Bg 264 186 -78 1.422
COBr2 Carbonic dibromide 4 B1 757 510 -247 1.484
C3H6O2 1,3-Dioxolane 4 A 1509 2928 1419 0.515
C3H7N Cyclopropylamine 12 A' 989 816 -173 1.211
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.217
C5H8 1,3-Pentadiene, (E)- 32 A" 129 203 74 0.635
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
C5H12 Pentane 23 A2 131 109 -22 1.205
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3OH Methyl alcohol 12 A" 200 290 90 0.689
CH3NH2 methyl amine 14 A" 1195 939 -256 1.273
SiH- silicon monohydride anion 1 Σ 2175 1755 -420 1.239
CH3 Methyl radical 2 A2" 606 495 -111 1.225
BF3+ boron trifluoride cation 3 E' 1662 903 -759 1.841
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
C3H6O2 1,3-Dioxolane 5 A 1480 2894 1414 0.511
C4H6O2 2,3-Butanedione 13 Au 1111 917 -194 1.212
C5H8 1,4-Pentadiene 31 B 721 595 -126 1.212
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.307
CH3CONH2 Acetamide 20 A 259 159 -99 1.624
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424