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 mPW1PW91/6-311G*
Calculated values were scaled by 0.9544.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.292
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.380
CH3CONH2 Acetamide 20 A 259 199 -60 1.302
CH3COOH Acetic acid 18 torsion A" 93 69 -24 1.349
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.586
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 311 97 0.688
C2H4+ Ethylene cation 4 torsion Au 84 -405 -489 -0.207
CH2I2 Diiodomethane 3 A1 704 473 -231 1.488
CH2I2 Diiodomethane 4 A1 285 113 -172 2.514
CH2I2 Diiodomethane 7 B1 896 702 -194 1.276
CH2I2 Diiodomethane 9 B2 738 563 -175 1.312
CHONH2 formamide 12 torsion A" 289 212 -77 1.363
CH3SCH3+ dimethyl sulfide cation 15 B1 172 120 -52 1.432
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CH3COOCH3 methyl acetate 27 torsion A" 110 36 -74 3.029
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 2982 2711 0.091
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.518
CH2ClCHO chloroacetaldehyde 15 A" 59 168 109 0.352
C3F6 hexafluoropropene 21 A" 60 27 -33 2.225
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.729
C4H6O2 2,3-Butanedione 21 torsion Bg 240 101 -139 2.373
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.375
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.305
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.663
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.279
C6H6 Benzvalene 10 A1 996 739 -257 1.348
H2CS- thioformaldehyde anion 4 B1 450 -16 -466 -28.328
NaOH sodium hydroxide 3 torsion Π 300 94 -206 3.191
ZnO zinc monoxide 1 Σ 720 568 -152 1.267
ZnS Zinc sulfide 1 Σ 455 354 -101 1.284
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.269
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.270
CH3 Methyl radical 2 torsion A2" 606 445 -162 1.364
CH2OH Hydroxymethyl radical 9 torsion A 234 437 203 0.536
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 145 -119 1.815
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.660
HCCN cyanomethylene 5 Π 129 -279 -407 -0.463
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
CH2Cl chloromethyl radical 4 B1 402 45 -357 8.876
BF3+ boron trifluoride cation 5 B2 1791 632 -1158 2.831
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.698
CaF2 Calcium difluoride 2 A1 120 75 -45 1.598
ZnF Zinc monofluoride 1 Σ 616 467 -149 1.320
ZnCl Zinc monochloride 1 Σ 388 270 -118 1.436
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.287
BCl3+ Boron Trichloride cation 3 E' 1104 794 -310 1.390
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.438
SiC2 Silicon dicarbide 3 B2 196 150 -47 1.311
S3 Sulfur trimer 2 A1 281 567 286 0.495
NI3 Nitrogen triiodide 3 E 354 508 154 0.697
TiO2 Titanium dioxide 1 A1 959 368 -591 2.608
SiH2D2 silane-d2 6 B1 2183 1552 -631 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
H3O+ hydronium cation 2 A1 954 686 -269 1.392
GeF Germanium monofluoride 1 Σ 809 627 -183 1.291
FOO Dioxygen monofluoride radical 2 A' 579 369 -210 1.569
FOO Dioxygen monofluoride radical 3 A' 376 213 -163 1.763
ClOO chloroperoxy radical 2 A' 414 269 -145 1.538
ClOO chloroperoxy radical 3 A' 201 125 -77 1.616
B4H10 Tetraborane(10) 10 A1 827 647 -180 1.279
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.396
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.798
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.676
B4H10 Tetraborane(10) 36 B2 236 337 101 0.700
Cl3- trichloride anion 2 Σu 327 248 -79 1.320
B5H9 pentaborane9 13 B1 240 593 353 0.405
B5H9 pentaborane9 16 B2 1036 773 -263 1.341
B5H9 pentaborane9 18 B2 600 470 -130 1.278
B5H9 pentaborane9 22 E 1409 1033 -376 1.364
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.678
H2POH Phosphinous acid 9 A" 375 259 -116 1.447
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.568
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.366
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
NH2NN+ hydrazoic acid, protonated 6 A' 489 214 -275 2.285
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2240 619 0.724
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.469
SNO Nitrogen oxide sulfide 3 A' 792 501 -291 1.580
ONNO NO dimer 1 A1 1868 394 -1474 4.744
ONNO NO dimer 5 B2 1789 715 -1074 2.501