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 mPW1PW91/6-31+G**
Calculated values were scaled by 0.9518.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 66 -27 1.412
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H4+ Ethylene cation 4 Au 84 -428 -512 -0.196
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.331
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 211 -65 1.307
CH3COOCH3 methyl acetate 27 A" 110 33 -77 3.373
CF2CCl2 difluorodichloroethylene 7 B1 1327 571 -756 2.325
CF2CCl2 difluorodichloroethylene 8 B1 989 319 -670 3.096
CF2CCl2 difluorodichloroethylene 11 B2 564 438 -126 1.287
CF2CCl2 difluorodichloroethylene 12 B2 323 176 -147 1.833
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C5H8 Cyclopentene 18 A' 254 146 -108 1.739
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 534 183 0.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 332 -877 3.643
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.324
C6F6 hexafluorobenzene 8 B2g 243 179 -64 1.355
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.332
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.427
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.673
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.509
C3H6O Oxetane 18 B1 90 19 -71 4.770
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.280
CH3OO methylperoxy radical 12 A" 170 130 -40 1.307
CH2OH Hydroxymethyl radical 9 A 234 401 167 0.583
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.886
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.679
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.384
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.386
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
C3 carbon trimer 3 Πu 63 148 85 0.428
CaOH Calcium monohydroxide 2 Σ 353 558 205 0.632
CaOH Calcium monohydroxide 3 Π 609 393 -216 1.551
TiO2 Titanium dioxide 1 A1 959 332 -627 2.887
SF5Cl sulfur chloropentafluoride 5 B1 625 445 -180 1.405
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.676
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.666
H3O+ hydronium cation 2 A1 954 746 -209 1.280
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.190
FO2 Dioxygen monofluoride 3 A' 376 229 -147 1.643
ClOO chloroperoxy radical 2 A' 414 266 -147 1.553
ClOO chloroperoxy radical 3 A' 201 111 -90 1.813
Cl3- trichloride anion 2 Σu 327 257 -70 1.274
F3- trifluoride anion 2 Σu 550 428 -122 1.284
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.597
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
CH3BO Borane, methyloxo- 7 E 897 1394 497 0.644