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(2df,p)
Calculated values were scaled by 0.9547.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 168 -91 1.542
CH3COOH Acetic acid 18 A" 93 71 -22 1.303
CH3OH Methyl alcohol 12 A" 200 309 109 0.646
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.269
C2H4+ Ethylene cation 4 Au 84 -427 -512 -0.197
CHONH2 formamide 12 A" 289 168 -121 1.718
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
CF2CCl2 difluorodichloroethylene 7 B1 1327 604 -723 2.197
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.127
CF2CCl2 difluorodichloroethylene 11 B2 564 447 -117 1.262
CF2CCl2 difluorodichloroethylene 12 B2 323 176 -147 1.835
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.687
C5H8 Cyclopentene 18 A' 254 135 -119 1.878
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 543 192 0.646
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 344 -865 3.519
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 403 -130 1.321
C6F6 hexafluorobenzene 7 B2g 715 563 -152 1.269
C6F6 hexafluorobenzene 8 B2g 243 180 -63 1.348
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.321
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C6H4 Benzyne 24 B2 472 344 -128 1.374
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.313
C3H6O Oxetane 18 B1 90 57 -33 1.578
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.335
C5H8 1,4-Pentadiene 16 A 137 281 144 0.487
NaOH sodium hydroxide 3 Π 300 127 -173 2.368
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.305
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
CH3OO methylperoxy radical 12 A" 170 125 -45 1.362
CH3 Methyl radical 2 A2" 606 451 -156 1.346
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.790
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.644
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
GaF3 Gallium trifluoride 4 E' 192 110 -82 1.744
CaF2 Calcium difluoride 2 A1 120 92 -28 1.307
ZnCN Zinc monocyanide 3 Π 212 132 -80 1.606
PCl5 Phosphorus pentachloride 2 A1' 370 279 -91 1.327
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.439
Li2O dilithium oxide 3 Πu 112 160 48 0.699
C3 carbon trimer 3 Πu 63 124 60 0.513
CaOH Calcium monohydroxide 2 Σ 353 616 263 0.573
CaOH Calcium monohydroxide 3 Π 609 332 -277 1.835
TiO2 Titanium dioxide 1 A1 959 339 -620 2.826
SF5Cl sulfur chloropentafluoride 5 B1 625 477 -148 1.310
SF5Cl sulfur chloropentafluoride 7 B2 505 320 -185 1.580
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.571
ZnH2 Zinc hydride 3 Πu 633 397 -236 1.594
C2H4O4 Formic acid dimer 13 Au 1050 73 -977 14.300
ClOO chloroperoxy radical 2 A' 414 304 -109 1.360
ClOO chloroperoxy radical 3 A' 201 124 -77 1.622
H2OH2O water dimer 7 A' 143 208 65 0.688
H2OH2O water dimer 8 A' 103 152 49 0.676
H2OH2O water dimer 11 A" 108 166 58 0.651
H2OH2O water dimer 12 A" 88 47 -41 1.861
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.578
ZnCH3 Zinc monomethyl 6 E 315 571 256 0.551
CH3BO Borane, methyloxo- 7 E 897 1391 495 0.645