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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 PBE1PBE/6-31G**
Calculated values were scaled by 0.9531.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 333 133 0.601
CHONH2 formamide 12 torsion A" 289 142 -146 2.030
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.443
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.538
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.402
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.673
C3F6 hexafluoropropene 21 A" 60 22 -38 2.752
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.290
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1020 -371 1.364
C3H6O Oxetane 18 B1 90 38 -52 2.371
C3O2 Carbon suboxide 7 Πu 61 112 51 0.546
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 671 -2407 4.586
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 -79 -529 -5.700
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CH3 Methyl radical 2 torsion A2" 606 437 -170 1.389
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.550
HCCN cyanomethylene 5 Π 129 -293 -422 -0.441
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
CH2Cl chloromethyl radical 4 B1 402 107 -295 3.743
BF3+ boron trifluoride cation 5 B2 1791 698 -1093 2.567
BeBr2 Beryllium bromide 3 Πu 207 338 131 0.612
BCl3+ Boron Trichloride cation 3 E' 1104 800 -303 1.379
C3O Tricarbon monoxide 5 Π 109 171 62 0.636
AsSe Arsenic monoselenide 1 Σ 280 407 127 0.689
C3 carbon trimer 3 Πu 63 133 70 0.477
S3 Sulfur trimer 2 A1 281 582 301 0.483
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.392
SiH2D2 silane-d2 8 B2 1601 2170 569 0.738
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.271
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.375
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.803
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.672
B4H10 Tetraborane(10) 36 B2 236 339 103 0.697
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 770 -266 1.345
B5H9 pentaborane9 18 B2 600 476 -124 1.261
B5H9 pentaborane9 22 E 1409 1046 -363 1.347
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.632
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.678
H2OH2O water dimer 6 A' 311 449 138 0.693
H2OH2O water dimer 7 A' 143 229 86 0.625
H2OH2O water dimer 11 A" 108 164 56 0.657
H2OH2O water dimer 12 A" 88 -28 -116 -3.126
H2POH Phosphinous acid 9 A" 375 253 -123 1.486
Mg2 Magnesium diatomic 1 Σg 48 89 41 0.540
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
NH2NN+ hydrazoic acid, protonated 6 A' 489 270 -219 1.808
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2242 621 0.723
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.492
SNO Nitrogen oxide sulfide 3 A' 792 497 -296 1.596
ONNO NO dimer 2 A1 239 398 158 0.602
ONNO NO dimer 3 A1 135 321 187 0.419
ONNO NO dimer 4 torsion A2 117 232 115 0.505
ONNO NO dimer 6 B2 429 723 293 0.594
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.291