return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 HSEh1PBE/cc-pVTZ
Calculated values were scaled by 0.9611.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.289
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.334
CH3CONH2 Acetamide 20 A 259 166 -92 1.556
CH3OH Methyl alcohol 12 torsion A" 200 292 92 0.685
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.299
CHONH2 formamide 12 torsion A" 289 211 -78 1.369
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.407
CH3COCl Acetyl Chloride 15 torsion A" 166 132 -34 1.260
C3F8 perfluoropropane 13 A2 276 217 -59 1.272
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -30 -117 -2.915
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.568
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.525
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.407
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
C3H6O 2-Propen-1-ol 23 A 277 222 -55 1.249
C3H6O 2-Propen-1-ol 24 A 188 113 -76 1.671
CH2ClCHO chloroacetaldehyde 15 torsion A 27 49 22 0.551
CH2ClCHO chloroacetaldehyde 15 A" 59 174 115 0.339
C3F6 hexafluoropropene 21 A" 60 37 -23 1.600
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.814
C4H6O2 2,3-Butanedione 21 torsion Bg 240 106 -134 2.267
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.373
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.670
C2H3NO3 Oxamic acid 3 A' 2600 3477 877 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.467
C3H6O Oxetane 18 B1 90 28 -62 3.178
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.629
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.297
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.295
C6H6 Benzvalene 10 A1 996 747 -249 1.333
H2CS- thioformaldehyde anion 4 B1 450 209 -241 2.153
NaOH sodium hydroxide 3 torsion Π 300 131 -169 2.283
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.275
CFCl2 dichlorofluoromethyl radical 2 A' 747 589 -158 1.268
C2H+ Ethynyl cation 3 Π 550 892 343 0.616
CH3OO methylperoxy radical 12 torsion A" 170 128 -42 1.327
CH2OH Hydroxymethyl radical 9 torsion A 234 397 163 0.589
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 150 -114 1.760
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.601
HCCN cyanomethylene 5 Π 129 -251 -380 -0.513
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.257
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.961
C2Cl2+ dichloroacetylene cation 5 Πu 233 187 -46 1.249
BF3+ boron trifluoride cation 5 B2 1791 684 -1107 2.617
CaBr2 Calcium dibromide 3 Πu 72 23 -49 3.100
BCl3+ Boron Trichloride cation 3 E' 1104 790 -314 1.398
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.455
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.695
S3 Sulfur trimer 2 A1 281 596 315 0.471
B2Cl4 Diboron tetrachloride 1 A1 1122 1777 655 0.631
B2Cl4 Diboron tetrachloride 8 E 512 251 -261 2.037
B2Cl4 Diboron tetrachloride 9 E 104 -109 -213 -0.957
SiH2D2 silane-d2 6 B1 2183 1552 -631 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
GeF Germanium monofluoride 1 Σ 809 642 -167 1.261
ClOO chloroperoxy radical 2 A' 414 304 -109 1.360
ClOO chloroperoxy radical 3 A' 201 124 -77 1.624
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.287
B4H10 Tetraborane(10) 11 A1 785 572 -213 1.372
B4H10 Tetraborane(10) 12 A1 559 196 -363 2.859
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.654
B4H10 Tetraborane(10) 36 B2 236 338 102 0.699
Cl3- trichloride anion 2 Σu 327 258 -69 1.268
B5H9 pentaborane9 13 B1 240 596 356 0.403
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 473 -127 1.267
B5H9 pentaborane9 22 E 1409 1023 -386 1.377
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.632
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.658
H2POH Phosphinous acid 9 A" 375 260 -115 1.444
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.552
Al2 Aluminum diatomic 1 Σg 284 211 -73 1.343
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
ZnCH3 Zinc monomethyl 6 E 315 576 261 0.547
NH2NN+ hydrazoic acid, protonated 6 A' 489 282 -207 1.733
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2244 623 0.722
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.462
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.600