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 mPW1PW91/cc-pVTZ
Calculated values were scaled by 0.9592.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.297
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.360
CH3CONH2 Acetamide 20 A 259 159 -99 1.624
CH3OH Methyl alcohol 12 torsion A" 200 288 88 0.694
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.300
C2H4+ Ethylene cation 4 torsion Au 84 -454 -538 -0.185
CHONH2 formamide 12 torsion A" 289 209 -80 1.383
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.407
CH3COCl Acetyl Chloride 15 torsion A" 166 132 -34 1.259
C3F8 perfluoropropane 13 A2 276 216 -60 1.276
CH3COOCH3 methyl acetate 27 torsion A" 110 46 -64 2.366
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.541
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2993 2722 0.091
C3H6O 2-Propen-1-ol 23 A 277 220 -57 1.257
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.549
CH2ClCHO chloroacetaldehyde 15 A" 59 171 112 0.345
C3F6 hexafluoropropene 21 A" 60 37 -23 1.635
C5H8 Cyclopentene 18 torsion A' 254 138 -116 1.840
C4H6O2 2,3-Butanedione 21 torsion Bg 240 104 -136 2.301
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.376
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.270
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.493
C3H6O Oxetane 18 B1 90 41 -48 2.164
C3O2 Carbon suboxide 7 Πu 61 47 -14 1.288
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.263
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2413 4.627
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.301
C6H6 Benzvalene 10 A1 996 747 -249 1.334
H2CS- thioformaldehyde anion 4 B1 450 211 -239 2.136
NaOH sodium hydroxide 3 torsion Π 300 137 -163 2.190
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.268
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.307
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.272
CH3OO methylperoxy radical 12 torsion A" 170 125 -45 1.358
CH2OH Hydroxymethyl radical 9 torsion A 234 398 164 0.588
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.795
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.697
HCCN cyanomethylene 5 Π 129 -258 -387 -0.500
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.252
CH2Cl chloromethyl radical 4 B1 402 186 -216 2.158
BF3+ boron trifluoride cation 5 B2 1791 686 -1105 2.612
CaBr2 Calcium dibromide 3 Πu 72 26 -46 2.813
BCl3+ Boron Trichloride cation 3 E' 1104 784 -320 1.408
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.457
AsSe Arsenic monoselenide 1 Σ 280 404 124 0.693
S3 Sulfur trimer 2 A1 281 595 314 0.472
TiO2 Titanium dioxide 1 A1 959 332 -627 2.885
SiH2D2 silane-d2 6 B1 2183 1557 -626 1.402
SiH2D2 silane-d2 8 B2 1601 2154 553 0.743
GeF Germanium monofluoride 1 Σ 809 642 -167 1.260
ClOO chloroperoxy radical 2 A' 414 292 -122 1.417
ClOO chloroperoxy radical 3 A' 201 117 -85 1.724
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.284
B4H10 Tetraborane(10) 11 A1 785 566 -219 1.387
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.844
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.657
B4H10 Tetraborane(10) 36 B2 236 338 102 0.697
Cl3- trichloride anion 2 Σu 327 259 -68 1.262
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 779 -257 1.329
B5H9 pentaborane9 18 B2 600 470 -130 1.276
B5H9 pentaborane9 22 E 1409 1027 -382 1.373
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.632
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.654
H2POH Phosphinous acid 9 A" 375 261 -114 1.438
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.568
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.366
NH2NN+ hydrazoic acid, protonated 6 A' 489 298 -191 1.640
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2243 622 0.723
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.467
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.603
ONNO NO dimer 1 A1 1868 408 -1461 4.584
ONNO NO dimer 5 B2 1789 730 -1060 2.452