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 B3LYP/6-311G*
Calculated values were scaled by 0.9663.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
CH3CONH2 Acetamide 20 A 259 173 -86 1.496
CH3COOH Acetic acid 18 A" 93 70 -23 1.329
CH3OH Methyl alcohol 12 A" 200 342 142 0.584
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H4+ Ethylene cation 4 Au 84 -440 -524 -0.191
CHONH2 formamide 12 A" 289 195 -94 1.483
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.295
C3F8 perfluoropropane 13 A2 276 216 -60 1.278
CH3COOCH3 methyl acetate 27 A" 110 37 -73 2.987
CF2CCl2 difluorodichloroethylene 7 B1 1327 587 -740 2.259
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.127
CF2CCl2 difluorodichloroethylene 11 B2 564 440 -124 1.283
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.799
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
C5H8 Cyclopentene 18 A' 254 136 -118 1.872
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 532 181 0.660
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 333 -876 3.636
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.328
C6F6 hexafluorobenzene 8 B2g 243 176 -67 1.383
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.342
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.277
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
HCNO fulminic acid 5 Π 224 165 -59 1.356
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
CH3ONO Methyl nitrite 15 A" 186 107 -79 1.740
ZnO zinc monoxide 1 Σ 720 544 -176 1.324
ZnS Zinc sulfide 1 Σ 459 337 -122 1.361
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.301
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C2H Ethynyl radical 3 Π 372 194 -178 1.918
CH3 Methyl radical 2 A2" 606 457 -150 1.327
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.247
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.524
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.582
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.421
CaF2 Calcium difluoride 2 A1 120 85 -35 1.418
ZnF Zinc monofluoride 1 Σ 620 436 -184 1.422
ZnCl Zinc monochloride 1 Σ 391 248 -142 1.572
PCl5 Phosphorus pentachloride 2 A1' 370 246 -124 1.504
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.291
C3 carbon trimer 3 Πu 63 104 41 0.609
CaOH Calcium monohydroxide 2 Σ 353 634 281 0.556
CaOH Calcium monohydroxide 3 Π 609 364 -245 1.675
Fe(CO)5 Iron pentacarbonyl 15 E' 74 52 -23 1.438
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SF5Cl sulfur chloropentafluoride 5 B1 625 436 -189 1.433
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.709
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.710
H3O+ hydronium cation 2 A1 954 678 -276 1.408
ZnH Zinc monohydride 1 Σ 1608 1064 -543 1.511
C2H4O4 Formic acid dimer 13 Au 1050 73 -977 14.290
FO2 Dioxygen monofluoride 2 A' 579 407 -173 1.425
FO2 Dioxygen monofluoride 3 A' 376 202 -174 1.863
ClOO chloroperoxy radical 2 A' 414 282 -132 1.468
ClOO chloroperoxy radical 3 A' 201 129 -72 1.561
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2OH2O water dimer 6 A' 311 445 134 0.699
H2OH2O water dimer 7 A' 143 222 79 0.644
H2OH2O water dimer 11 A" 108 181 73 0.595
H2OH2O water dimer 12 A" 88 -43 -131 -2.043
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
ZnCH3 Zinc monomethyl 3 A1 445 356 -89 1.252
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
ClONO chlorine nitrite 4 A' 406 318 -88 1.276
ClONO chlorine nitrite 5 A' 270 189 -81 1.432
CH3BO Borane, methyloxo- 7 E 897 1431 534 0.627
ZnCH2 Zinc methylene 3 A1 514 411 -103 1.250