return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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/cc-pVTZ
Calculated values were scaled by 0.9571.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
C4H10O Ethoxy ethane 12 A1 240 180 -60 1.332
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.355
C4H10O Ethoxy ethane 28 B1 126 99 -27 1.277
CH3CONH2 Acetamide 20 A 259 161 -98 1.605
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.691
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
C2H4+ Ethylene cation 4 torsion Au 84 -497 -582 -0.169
CHONH2 formamide 12 torsion A" 289 208 -81 1.388
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.281
CH3CH2CH2CH3 Butane 5 Ag 1442 400 -1042 3.605
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 2992 2721 0.091
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.691
CH2ClCHO chloroacetaldehyde 15 torsion A 27 50 23 0.535
CH2ClCHO chloroacetaldehyde 15 A" 59 172 113 0.343
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.729
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.378
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.389
C3H6O Oxetane 18 B1 90 -24 -113 -3.812
C3O2 Carbon suboxide 7 Πu 61 45 -16 1.347
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2416 4.643
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 92 -25 1.269
C6H6 Benzvalene 10 A1 996 744 -252 1.339
H2CS- thioformaldehyde anion 4 B1 450 185 -265 2.434
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.313
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.256
C4H6O2 2,3-Butanedione 21 torsion Bg 240 100 -140 2.390
C3F6 hexafluoropropene 21 A" 60 40 -20 1.507
CH3COOCH3 methyl acetate 26 torsion A" 136 99 -37 1.375
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.341
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CH3SCH3+ dimethyl sulfide cation 15 B1 172 117 -55 1.464
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.289
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CFCl2 dichlorofluoromethyl radical 2 A' 747 585 -162 1.276
CH3 Methyl radical 2 torsion A2" 606 482 -125 1.259
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.802
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.652
HCCN cyanomethylene 5 Π 129 -198 -327 -0.652
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.259
CH2Cl chloromethyl radical 4 B1 402 173 -229 2.322
BF3+ boron trifluoride cation 5 B2 1791 704 -1087 2.544
CaBr2 Calcium dibromide 3 Πu 72 26 -46 2.774
BCl3+ Boron Trichloride cation 3 E' 1104 789 -314 1.398
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.441
AsSe Arsenic monoselenide 1 Σ 280 406 126 0.689
Li2O dilithium oxide 1 Σg 779 -36042 -36822 -0.022
Li2O dilithium oxide 3 Πu 112 -210 -321 -0.533
C3 carbon trimer 3 Πu 63 49 -14 1.284
S3 Sulfur trimer 2 A1 281 592 311 0.475
SiH2D2 silane-d2 6 B1 2183 1553 -630 1.406
SiH2D2 silane-d2 8 B2 1601 2148 547 0.745
N(SiH3)3 trisilylamine 18 E' 190 141 -49 1.347
GeF Germanium monofluoride 1 Σ 809 642 -168 1.261
ClOO chloroperoxy radical 2 A' 414 293 -121 1.414
ClOO chloroperoxy radical 3 A' 201 109 -93 1.851
Cl3- trichloride anion 2 Σu 327 250 -77 1.306
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.655
H2POH Phosphinous acid 9 A" 375 261 -115 1.439
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.373
NH2NN+ hydrazoic acid, protonated 6 A' 489 304 -185 1.610
H2CNCN cyanamide, methylene 3 A' 2208 2959 751 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2243 622 0.723
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.491
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.616
ONNO NO dimer 2 A1 239 395 155 0.606
ONNO NO dimer 3 A1 135 315 181 0.427
ONNO NO dimer 4 torsion A2 117 232 115 0.505
ONNO NO dimer 6 B2 429 720 291 0.596
B5H9 pentaborane9 13 B1 240 583 343 0.412
B5H9 pentaborane9 16 B2 1036 780 -256 1.327
B5H9 pentaborane9 18 B2 600 471 -129 1.274
B5H9 pentaborane9 22 E 1409 1025 -384 1.375
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.285
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.374
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.746
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.719