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/aug-cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.635
CH3CONH2 Acetamide 20 A 259 199 -60 1.300
CH3COOH Acetic acid 18 A" 93 61 -32 1.531
CH3OH Methyl alcohol 12 A" 200 298 98 0.670
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.373
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CH3COOCH3 methyl acetate 27 A" 110 23 -87 4.739
CF2CCl2 difluorodichloroethylene 7 B1 1327 580 -747 2.287
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.131
CF2CCl2 difluorodichloroethylene 11 B2 564 441 -123 1.278
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.849
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C5H12 Pentane 23 A2 131 104 -27 1.261
C5H8 Cyclopentene 18 A' 254 135 -119 1.880
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 541 190 0.649
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 331 -878 3.655
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 400 -133 1.332
C4H2 Diacetylene 7 Πg 482 205 -277 2.356
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.416
C3H6O Oxetane 18 B1 90 34 -55 2.613
HCNO fulminic acid 5 Π 224 176 -48 1.270
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C4N2 2-Butynedinitrile 7 Πg 263 203 -60 1.298
NaOH sodium hydroxide 3 Π 300 129 -171 2.318
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
CH2OH Hydroxymethyl radical 9 A 234 389 155 0.602
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 167 -97 1.585
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.528
H2CCCCH2 Butatriene 16 B3g 330 174 -156 1.896
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.322
HClO4 perchloric acid 12 A" 191 134 -57 1.429
BrF5 bromine pentafluoride 6 B2 281 212 -69 1.326
PCl5 Phosphorus pentachloride 2 A1' 370 274 -96 1.349
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3 carbon trimer 3 Πu 63 -115 -179 -0.549
TiO2 Titanium dioxide 1 A1 959 335 -624 2.863
SF5Cl sulfur chloropentafluoride 5 B1 625 434 -191 1.440
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.662
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.661
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.198
ClOO chloroperoxy radical 2 A' 414 294 -120 1.406
ClOO chloroperoxy radical 3 A' 201 120 -82 1.683
Cl3- trichloride anion 2 Σu 327 259 -68 1.264
F3- trifluoride anion 2 Σu 550 430 -120 1.278
H2POH Phosphinous acid 9 A" 375 236 -140 1.592
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.593
CH3BO Borane, methyloxo- 7 E 897 1370 473 0.655