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/cc-pVTZ
Calculated values were scaled by 0.9592.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3CONH2 Acetamide 20 A 259 159 -99 1.624
CH3OH Methyl alcohol 12 A" 200 291 91 0.688
CH3COCH3 Acetone 12 A2 77 24 -53 3.235
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.295
C2H4+ Ethylene cation 4 Au 84 -454 -538 -0.185
CHONH2 formamide 12 A" 289 209 -80 1.383
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.259
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 216 -60 1.276
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.366
CF2CCl2 difluorodichloroethylene 7 B1 1327 594 -733 2.233
CF2CCl2 difluorodichloroethylene 8 B1 989 320 -669 3.091
CF2CCl2 difluorodichloroethylene 11 B2 564 446 -118 1.263
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.798
C3H6O 2-Propen-1-ol 23 A 277 220 -57 1.257
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
C5H8 Cyclopentene 18 A' 254 138 -116 1.840
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 556 205 0.631
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 340 -869 3.557
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.314
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.320
C6F6 hexafluorobenzene 8 B2g 243 182 -61 1.337
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.301
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.270
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.493
C3H6O Oxetane 18 B1 90 41 -48 2.164
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
NaOH sodium hydroxide 3 Π 300 137 -163 2.190
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.268
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.307
CH3OO methylperoxy radical 12 A" 170 125 -45 1.358
CH2OH Hydroxymethyl radical 9 A 234 398 164 0.588
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.795
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.697
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.252
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.346
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
TiO2 Titanium dioxide 1 A1 959 332 -627 2.885
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.591
SF5Cl sulfur chloropentafluoride 11 E 397 252 -145 1.576
C2H4O4 Formic acid dimer 13 Au 1050 73 -977 14.448
ClOO chloroperoxy radical 2 A' 414 292 -122 1.417
ClOO chloroperoxy radical 3 A' 201 117 -85 1.724
Cl3- trichloride anion 2 Σu 327 259 -68 1.262
H2POH Phosphinous acid 9 A" 375 261 -114 1.438
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
CH3BO Borane, methyloxo- 7 E 897 1396 500 0.642