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 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
CH3CONH2 Acetamide 20 A 259 198 -60 1.304
CH3COOH Acetic acid 18 A" 93 75 -18 1.247
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
C2H4+ Ethylene cation 4 Au 84 -468 -552 -0.180
CHONH2 formamide 12 A" 289 228 -61 1.268
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 215 -61 1.287
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.435
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.248
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.077
CF2CCl2 difluorodichloroethylene 11 B2 564 444 -120 1.271
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.807
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.654
CH3OCHO methyl formate 18 A" 130 103 -27 1.264
C5H8 Cyclopentene 18 A' 254 142 -112 1.784
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 3.586
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.311
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.617
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
NaOH sodium hydroxide 3 Π 300 112 -188 2.687
ZnO zinc monoxide 1 Σ 720 574 -146 1.253
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
CH3OO methylperoxy radical 12 A" 170 135 -35 1.257
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.796
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.640
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.389
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 459 -161 1.352
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.446
NO2 Nitrogen dioxide 2 A1 750 1374 624 0.546
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -79 1.258
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.684
TiO2 Titanium dioxide 1 A1 959 369 -590 2.601
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.680
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
H3O+ hydronium cation 2 A1 954 760 -194 1.256
ZnH Zinc monohydride 1 Σ 1608 1219 -389 1.319
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.098
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
H2OH2O water dimer 11 A" 108 169 61 0.639
H2OH2O water dimer 12 A" 88 67 -21 1.316
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
CH3BO Borane, methyloxo- 7 E 897 1398 502 0.641
HSO3 HOSO2 3 A 1296 1040 -256 1.246