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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/aug-cc-pVTZ
Calculated values were scaled by 0.961.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 156 -103 1.657
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.295
CHONH2 formamide 12 torsion A" 289 198 -91 1.459
CH3SCH3+ dimethyl sulfide cation 15 B1 172 131 -41 1.317
CH3COCl Acetyl Chloride 15 torsion A" 166 133 -33 1.250
C10H8 naphthalene 35 B2u 1008 607 -401 1.662
C10H8 naphthalene 47 B3u 476 774 298 0.615
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.519
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2992 2721 0.091
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.712
CH2ClCHO chloroacetaldehyde 15 torsion A 27 51 24 0.529
CH2ClCHO chloroacetaldehyde 15 A" 59 165 106 0.358
C3F6 hexafluoropropene 21 A" 60 38 -22 1.564
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 990 -401 1.405
C3H6O Oxetane 18 B1 90 -45 -135 -1.987
C3O2 Carbon suboxide 7 Πu 61 43 -18 1.420
HCNO fulminic acid 5 torsion Π 224 -64 -288 -3.502
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2416 4.643
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
C6H6 Benzvalene 10 A1 996 739 -257 1.348
H2CS- thioformaldehyde anion 4 B1 450 278 -172 1.616
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.268
CFCl2 dichlorofluoromethyl radical 2 A' 747 583 -164 1.282
CH3CHCH3 Isopropyl radical 5 A' 1468 2858 1390 0.514
CH2OH Hydroxymethyl radical 9 torsion A 234 408 174 0.574
HCCN cyanomethylene 5 Π 129 -312 -441 -0.413
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.286
CH2Cl chloromethyl radical 4 B1 402 120 -282 3.341
BF3+ boron trifluoride cation 5 B2 1791 1113 -678 1.609
AsSe Arsenic monoselenide 1 Σ 280 502 222 0.558
SiC2 Silicon dicarbide 3 B2 196 140 -57 1.407
C3 carbon trimer 3 Πu 63 123 60 0.516
S3 Sulfur trimer 2 A1 281 555 274 0.507
SiH2D2 silane-d2 6 B1 2183 1573 -610 1.387
SiH2D2 silane-d2 8 B2 1601 2177 576 0.735
HSSSH trisulfane 1 A' 2548 196 -2352 13.010
HSSSH trisulfane 2 A' 865 323 -542 2.680
HSSSH trisulfane 5 A' 240 2562 2322 0.094
HSSSH trisulfane 6 A" 2548 312 -2236 8.159
HSSSH trisulfane 7 A" 865 458 -407 1.888
HSSSH trisulfane 8 A" 480 837 357 0.573
GeF Germanium monofluoride 1 Σ 809 623 -186 1.298
NH2BHNH2 diaminoborane 17 B2 1351 1057 -295 1.279
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 784 -252 1.322
B5H9 pentaborane9 18 B2 600 462 -138 1.297
B5H9 pentaborane9 22 E 1409 1048 -361 1.345
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.716
H2OH2O water dimer 8 A' 103 153 50 0.674
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.378
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.448
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.545
ONNO NO dimer 2 A1 239 351 112 0.681
ONNO NO dimer 3 A1 135 285 150 0.472
ONNO NO dimer 4 torsion A2 117 238 121 0.493
ONNO NO dimer 6 B2 429 663 233 0.648