return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CH3COOCH3 methyl acetate 27 A" 110 30 -80 3.669
CF2CCl2 difluorodichloroethylene 7 B1 1327 596 -731 2.225
CF2CCl2 difluorodichloroethylene 8 B1 989 322 -667 3.068
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.267
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.812
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.657
C5H8 Cyclopentene 18 A' 254 146 -108 1.738
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 540 189 0.650
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 339 -870 3.570
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 407 -126 1.308
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.375
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.338
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
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
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.351
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
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.422
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
CaOH Calcium monohydroxide 2 Σ 353 635 282 0.556
CaOH Calcium monohydroxide 3 Π 609 366 -243 1.663
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.394
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.658
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
H3O+ hydronium cation 2 A1 954 759 -195 1.257
ZnH Zinc monohydride 1 Σ 1608 1226 -382 1.312
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.159
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
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
CH3BO Borane, methyloxo- 7 E 897 1396 499 0.642