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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 B1B95/aug-cc-pVTZ
Calculated values were scaled by 0.9585.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
C4H10O Ethoxy ethane 12 A1 240 181 -59 1.326
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.332
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.257
CH3CONH2 Acetamide 20 A 259 206 -53 1.258
CH3COOH Acetic acid 18 torsion A" 93 72 -21 1.296
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.698
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.303
C2H4+ Ethylene cation 4 torsion Au 84 -507 -592 -0.166
CH3SCH3+ dimethyl sulfide cation 15 B1 172 120 -52 1.436
CH3COCl Acetyl Chloride 15 torsion A" 166 128 -38 1.295
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -23 -110 -3.713
CH3COOCH3 methyl acetate 26 torsion A" 136 103 -33 1.317
CH3COOCH3 methyl acetate 27 torsion A" 110 44 -66 2.481
CH3CH2CH2CH3 Butane 5 Ag 1442 400 -1042 3.601
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.412
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.551
C3F6 hexafluoropropene 21 A" 60 41 -19 1.453
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.723
C4H6O2 2,3-Butanedione 21 torsion Bg 240 112 -128 2.151
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.380
C3H6O Oxetane 18 B1 90 -43 -133 -2.079
C3O2 Carbon suboxide 7 Πu 61 41 -20 1.481
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.259
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2415 4.640
HCCBr bromoacetylene 2 Σ 2085 626 -1459 3.331
HCCBr bromoacetylene 3 Σ 618 -5059 -5677 -0.122
HCCBr bromoacetylene 5 Π 295 -516 -811 -0.572
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.315
C6H6 Benzvalene 10 A1 996 743 -253 1.340
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.550
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.279
CH2OH Hydroxymethyl radical 9 torsion A 234 406 172 0.576
HCCN cyanomethylene 5 Π 129 -199 -328 -0.648
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.254
CH2Cl chloromethyl radical 4 B1 402 181 -221 2.223
HNC hydrogen isocyanide 2 Σ 2029 -1511 -3540 -1.343
HNC hydrogen isocyanide 3 Π 477 -1115 -1592 -0.428
LiCl lithium chloride 1 Σ 634 -40485 -41119 -0.016
BF3+ boron trifluoride cation 5 B2 1791 706 -1085 2.536
HBr+ hydrogen bromide cation 1 Σ 2347 -1498 -3845 -1.567
BCl3+ Boron Trichloride cation 3 E' 1104 788 -316 1.400
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.452
AsSe Arsenic monoselenide 1 Σ 280 406 126 0.690
C3 carbon trimer 3 Πu 63 43 -20 1.477
LiO2 Lithium dioxide 3 B2 509 -251 -760 -2.030
S3 Sulfur trimer 2 A1 281 598 317 0.470
SiH2D2 silane-d2 6 B1 2183 1555 -628 1.404
SiH2D2 silane-d2 8 B2 1601 2151 550 0.744
N(SiH3)3 trisilylamine 18 E' 190 141 -49 1.347
GeF Germanium monofluoride 1 Σ 809 630 -179 1.284
B4H10 Tetraborane(10) 10 A1 827 645 -182 1.282
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.372
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.727
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.714
Cl3- trichloride anion 2 Σu 327 243 -84 1.344
B5H9 pentaborane9 13 B1 240 583 343 0.411
B5H9 pentaborane9 16 B2 1036 781 -255 1.326
B5H9 pentaborane9 18 B2 600 471 -129 1.273
B5H9 pentaborane9 22 E 1409 1025 -384 1.375
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.632
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.656
F3- trifluoride anion 2 Σu 550 389 -161 1.415
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.372
NH2NN+ hydrazoic acid, protonated 6 A' 489 326 -163 1.498
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2241 620 0.723
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.482
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.610
ONNO NO dimer 2 A1 239 398 159 0.601
ONNO NO dimer 3 A1 135 324 190 0.415
ONNO NO dimer 4 torsion A2 117 222 105 0.527
ONNO NO dimer 6 B2 429 722 293 0.594