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 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CHONH2 formamide 12 A" 289 213 -76 1.354
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.297
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.867
CF2CCl2 difluorodichloroethylene 7 B1 1327 588 -739 2.258
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.125
CF2CCl2 difluorodichloroethylene 11 B2 564 440 -124 1.282
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.798
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 104 -26 1.251
C5H8 Cyclopentene 18 A' 254 135 -119 1.875
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 3.634
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.327
C6F6 hexafluorobenzene 8 B2g 243 176 -67 1.382
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.342
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.480
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
ZnO zinc monoxide 1 Σ 720 544 -176 1.323
ZnS Zinc sulfide 1 Σ 459 337 -122 1.360
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
C2H Ethynyl radical 3 Π 372 293 -79 1.270
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.597
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.420
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
ZnF Zinc monofluoride 1 Σ 620 436 -184 1.421
ZnCl Zinc monochloride 1 Σ 391 249 -142 1.571
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 1.290
C3 carbon trimer 3 Πu 63 104 41 0.609
CaOH Calcium monohydroxide 2 Σ 353 633 280 0.558
CaOH Calcium monohydroxide 3 Π 609 353 -256 1.725
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.432
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.708
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.709
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH Zinc monohydride 1 Σ 1608 1121 -487 1.435
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.167
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 -19 -107 -4.578
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 4 A' 406 318 -88 1.275
ClONO chlorine nitrite 5 A' 270 189 -81 1.431
CH3BO Borane, methyloxo- 7 E 897 1413 516 0.635
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257