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 B3PW91/6-311G*
Calculated values were scaled by 0.9627.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 199 -60 1.299
CH3COOH Acetic acid 18 A" 93 67 -26 1.384
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
C2H4+ Ethylene cation 4 Au 84 -435 -519 -0.193
CHONH2 formamide 12 A" 289 215 -74 1.342
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.433
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.838
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.249
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.078
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.272
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.808
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 144 -110 1.768
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 337 -872 3.587
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.312
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.348
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.658
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.309
HCNO fulminic acid 5 Π 224 154 -70 1.458
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
CH3ONO Methyl nitrite 15 A" 186 110 -76 1.697
NaOH sodium hydroxide 3 Π 300 53 -247 5.645
ZnO zinc monoxide 1 Σ 720 574 -146 1.254
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.636
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.293
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.390
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 458 -162 1.353
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.447
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -80 1.259
CaOH Calcium monohydroxide 2 Σ 353 638 285 0.554
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.411
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.681
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
H3O+ hydronium cation 2 A1 954 684 -270 1.395
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.261
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.341
FO2 Dioxygen monofluoride 3 A' 376 154 -222 2.447
ClOO chloroperoxy radical 2 A' 414 301 -113 1.375
ClOO chloroperoxy radical 3 A' 201 130 -71 1.546
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
ZnCH3 Zinc monomethyl 6 E 315 600 285 0.525
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
CH3BO Borane, methyloxo- 7 E 897 1419 522 0.632