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Bad vibrational frequency predictions

19 02 11 15 45

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 B2PLYP=FULL/6-31G(2df,p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.614
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.257
CHONH2 formamide 12 torsion A" 289 115 -174 2.518
CH3SCH3+ dimethyl sulfide cation 15 B1 172 137 -35 1.253
CH3CH2CH2CH3 Butane 5 Ag 1442 427 -1015 3.379
CH3CH2CH2CH3 Butane 8 Ag 1151 855 -296 1.346
CH3CH2CH2CH3 Butane 36 Bu 271 3144 2873 0.086
C3H6O 2-Propen-1-ol 24 A 188 116 -72 1.621
C3F6 hexafluoropropene 21 A" 60 33 -27 1.811
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1057 -334 1.316
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1290 400 0.690
C3H6O Oxetane 18 B1 90 30 -60 3.031
C3O2 Carbon suboxide 7 Πu 61 91 30 0.672
HCNO fulminic acid 5 torsion Π 224 81 -143 2.765
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 705 -2374 4.367
P(CH3)3 trimethylphosphine 22 E 259 214 -45 1.213
C6H6 Benzvalene 10 A1 996 778 -218 1.281
H2CS- thioformaldehyde anion 4 B1 450 -171 -621 -2.631
SiF2+ Silicon difluoride cation 2 A1 350 280 -70 1.249
CFCl2 dichlorofluoromethyl radical 2 A' 747 608 -139 1.228
CH3 Methyl radical 2 torsion A2" 606 450 -157 1.349
CH2OH Hydroxymethyl radical 9 torsion A 234 450 216 0.521
HCCN cyanomethylene 5 Π 129 -270 -399 -0.477
CHCl2 dichloromethyl radical 4 A' 190 305 115 0.623
CH2Cl chloromethyl radical 4 B1 402 -145 -547 -2.768
BF3+ boron trifluoride cation 5 B2 1791 1072 -719 1.671
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.731
BeBr2 Beryllium bromide 3 Πu 207 321 114 0.645
C3O Tricarbon monoxide 5 Π 109 159 50 0.686
AsSe Arsenic monoselenide 1 Σ 280 489 209 0.572
C3 carbon trimer 3 Πu 63 194 131 0.326
S3 Sulfur trimer 2 A1 281 586 305 0.479
SiH2D2 silane-d2 6 B1 2183 1649 -534 1.324
SiH2D2 silane-d2 8 B2 1601 2282 681 0.702
B4H10 Tetraborane(10) 10 A1 827 682 -145 1.213
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.358
B4H10 Tetraborane(10) 12 A1 559 223 -336 2.506
B4H10 Tetraborane(10) 19 A2 662 417 -245 1.589
B4H10 Tetraborane(10) 36 B2 236 360 124 0.656
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 818 -218 1.266
B5H9 pentaborane9 18 B2 600 486 -114 1.234
B5H9 pentaborane9 22 E 1409 1098 -311 1.283
OPCl Phosphorus oxychloride 2 A' 308 499 191 0.617
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.631
H2OH2O water dimer 7 A' 143 215 72 0.665
H2OH2O water dimer 8 A' 103 149 46 0.690
H2OH2O water dimer 11 A" 108 165 57 0.655
H2OH2O water dimer 12 A" 88 9 -79 10.237
CHFCl Chlorofluoromethyl radical 6 A 540 408 -132 1.323
H2CNCN cyanamide, methylene 3 A' 2208 3114 906 0.709
H2CNCN cyanamide, methylene 4 A' 1621 2263 642 0.716
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430
SNO Nitrogen oxide sulfide 3 A' 792 531 -261 1.491
ONNO NO dimer 2 A1 239 379 140 0.631
ONNO NO dimer 3 A1 135 330 195 0.408
ONNO NO dimer 4 torsion A2 117 261 144 0.448
ONNO NO dimer 6 B2 429 696 266 0.617
ZnCN Zinc monocyanide 3 Π 212 153 -59 1.383