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 0.9567.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.301
C4H10O Ethoxy ethane 20 A2 137 96 -41 1.426
CH3CONH2 Acetamide 20 A 259 196 -63 1.322
CH3COOH Acetic acid 18 torsion A" 93 72 -21 1.285
CH3OH Methyl alcohol 12 torsion A" 200 318 118 0.630
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 308 94 0.696
C2H4+ Ethylene cation 4 torsion Au 84 -441 -525 -0.191
CH2I2 Diiodomethane 3 A1 704 474 -230 1.485
CH2I2 Diiodomethane 4 A1 285 114 -171 2.509
CH2I2 Diiodomethane 7 B1 896 698 -198 1.285
CH2I2 Diiodomethane 9 B2 738 563 -175 1.310
CHONH2 formamide 12 torsion A" 289 225 -64 1.285
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.480
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CH3COOCH3 methyl acetate 27 torsion A" 110 30 -80 3.669
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.541
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 2989 2718 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.657
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.509
CH2ClCHO chloroacetaldehyde 15 A" 59 169 110 0.349
C3F6 hexafluoropropene 21 A" 60 27 -33 2.220
C5H8 Cyclopentene 18 torsion A' 254 146 -108 1.738
C4H6O2 2,3-Butanedione 21 torsion Bg 240 91 -149 2.639
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.376
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.676
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2415 4.640
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.299
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 160 -290 2.807
NaOH sodium hydroxide 3 torsion Π 300 135 -165 2.221
ZnO zinc monoxide 1 Σ 720 570 -150 1.264
ZnS Zinc sulfide 1 Σ 455 355 -100 1.281
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CFCl2 dichlorofluoromethyl radical 2 A' 747 590 -157 1.267
CH3 Methyl radical 2 torsion A2" 606 475 -131 1.276
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.566
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.699
HCCN cyanomethylene 5 Π 129 -227 -356 -0.568
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
CH2Cl chloromethyl radical 4 B1 402 163 -239 2.468
BF3+ boron trifluoride cation 5 B2 1791 634 -1157 2.825
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.691
CaF2 Calcium difluoride 2 A1 120 75 -45 1.594
ZnF Zinc monofluoride 1 Σ 616 468 -148 1.317
ZnCl Zinc monochloride 1 Σ 388 271 -117 1.432
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
BCl3+ Boron Trichloride cation 3 E' 1104 796 -308 1.386
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.437
SiC2 Silicon dicarbide 3 B2 196 150 -46 1.308
S3 Sulfur trimer 2 A1 281 569 288 0.494
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SiH2D2 silane-d2 6 B1 2183 1558 -625 1.401
SiH2D2 silane-d2 8 B2 1601 2156 555 0.743
H3O+ hydronium cation 2 A1 954 759 -195 1.257
GeF Germanium monofluoride 1 Σ 809 628 -181 1.288
ClOO chloroperoxy radical 2 A' 414 267 -147 1.550
ClOO chloroperoxy radical 3 A' 201 124 -78 1.628
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.285
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.397
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.826
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.669
Cl3- trichloride anion 2 Σu 327 248 -79 1.317
B5H9 pentaborane9 13 B1 240 595 355 0.404
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 467 -133 1.284
B5H9 pentaborane9 22 E 1409 1024 -385 1.376
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.674
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.569
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
NH2NN+ hydrazoic acid, protonated 6 A' 489 194 -295 2.514
H2CNCN cyanamide, methylene 3 A' 2208 2957 749 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2244 623 0.722
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.475
SNO Nitrogen oxide sulfide 3 A' 792 503 -290 1.577
ONNO NO dimer 1 A1 1868 395 -1473 4.732
ONNO NO dimer 5 B2 1789 717 -1072 2.495