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 mPW1PW91/6-31G**
Calculated values were scaled by 0.9515.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3CONH2 Acetamide 20 A 259 152 -107 1.700
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3COCH3 Acetone 12 A2 77 32 -45 2.393
C2H4+ Ethylene cation 4 Au 84 -424 -508 -0.199
CHONH2 formamide 12 A" 289 199 -90 1.451
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.433
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.451
C3F8 perfluoropropane 13 A2 276 207 -69 1.331
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.191
CF2CCl2 difluorodichloroethylene 7 B1 1327 580 -747 2.289
CF2CCl2 difluorodichloroethylene 8 B1 989 319 -670 3.103
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.274
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.819
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.697
C5H8 Cyclopentene 18 A' 254 140 -114 1.812
C8H8 cubane 15 T2g 821 651 -170 1.262
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 517 166 0.679
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 338 -871 3.580
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.326
C6F6 hexafluorobenzene 7 B2g 715 513 -202 1.395
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.374
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.337
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.546
C5H12 Propane, 2,2-dimethyl- 12 T1 203 302 99 0.673
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.363
C3H6O Oxetane 18 B1 90 46 -44 1.969
C3O2 Carbon suboxide 7 Πu 61 114 53 0.535
C5H8 1,4-Pentadiene 16 A 137 283 146 0.485
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CH3OO methylperoxy radical 12 A" 170 128 -42 1.328
CH3 Methyl radical 2 A2" 606 445 -161 1.363
CH2OH Hydroxymethyl radical 9 A 234 413 179 0.567
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.795
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.602
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.270
BrF5 bromine pentafluoride 6 B2 281 212 -69 1.325
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.134
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
C3 carbon trimer 3 Πu 63 142 78 0.447
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 342 -267 1.781
TiO2 Titanium dioxide 1 A1 959 340 -619 2.823
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.397
SF5Cl sulfur chloropentafluoride 7 B2 505 303 -202 1.666
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.664
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH2 Zinc hydride 3 Πu 633 479 -153 1.320
C2H4O4 Formic acid dimer 13 Au 1050 75 -975 14.067
ClOO chloroperoxy radical 2 A' 414 278 -136 1.488
ClOO chloroperoxy radical 3 A' 201 121 -80 1.661
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 8 A' 103 148 45 0.694
H2OH2O water dimer 11 A" 108 168 60 0.643
H2POH Phosphinous acid 9 A" 375 254 -122 1.479
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.595
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
CH3BO Borane, methyloxo- 7 E 897 1401 505 0.640