return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3CONH2 Acetamide 20 A 259 196 -63 1.322
CH3COOH Acetic acid 18 A" 93 72 -21 1.285
CH3OH Methyl alcohol 12 A" 200 318 118 0.629
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
C2H4+ Ethylene cation 4 Au 84 -441 -525 -0.191
CHONH2 formamide 12 A" 289 225 -64 1.285
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CH3COOCH3 methyl acetate 27 A" 110 30 -80 3.669
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.657
C4H8S Thiophene, tetrahydro- 5 A 1464 2948 1484 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2948 1507 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2929 1608 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2928 1652 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1417 529 0.627
C4H8S Thiophene, tetrahydro- 13 A 829 1309 480 0.633
C4H8S Thiophene, tetrahydro- 14 A 822 1284 462 0.640
C4H8S Thiophene, tetrahydro- 15 A 678 1261 583 0.538
C4H8S Thiophene, tetrahydro- 16 A 472 1240 768 0.381
C4H8S Thiophene, tetrahydro- 17 A 290 1195 905 0.243
C5H8 Cyclopentene 18 A' 254 146 -108 1.738
C4H6O2 2,3-Butanedione 21 Bg 240 91 -149 2.639
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
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 160 -290 2.807
NaOH sodium hydroxide 3 Π 300 135 -165 2.221
ZnO zinc monoxide 1 Σ 720 570 -150 1.264
ZnS Zinc sulfide 1 Σ 459 355 -104 1.292
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
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH2OH Hydroxymethyl radical 9 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 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 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
CaF2 Calcium difluoride 2 A1 120 75 -45 1.594
ZnF Zinc monofluoride 1 Σ 620 468 -152 1.325
ZnCl Zinc monochloride 1 Σ 391 271 -120 1.443
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
H3O+ hydronium cation 2 A1 954 759 -195 1.257
ZnH Zinc monohydride 1 Σ 1608 1226 -382 1.312
ClOO chloroperoxy radical 2 A' 414 267 -147 1.550
ClOO chloroperoxy radical 3 A' 201 124 -78 1.628
Cl3- trichloride anion 2 Σu 327 248 -79 1.317
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 51 84 33 0.607
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540