return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 B1B95/aug-cc-pVDZ
Calculated values were scaled by 0.9579.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 70 -23 1.319
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.407
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
C3F8 perfluoropropane 13 A2 276 205 -71 1.344
CH3COOCH3 methyl acetate 26 A" 136 70 -66 1.945
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.798
CF2CCl2 difluorodichloroethylene 7 B1 1327 579 -748 2.292
CF2CCl2 difluorodichloroethylene 8 B1 989 315 -674 3.135
CF2CCl2 difluorodichloroethylene 11 B2 564 440 -124 1.281
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.888
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.730
C5H12 Pentane 23 A2 131 103 -28 1.272
C5H8 Cyclopentene 18 A' 254 142 -112 1.786
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 542 191 0.648
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 329 -880 3.675
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 397 -136 1.341
C6F6 hexafluorobenzene 8 B2g 243 180 -63 1.347
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.332
C4H6O2 2,3-Butanedione 21 Bg 240 152 -88 1.584
C4H2 Diacetylene 7 Πg 482 197 -285 2.441
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.313
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.290
C3H6O Oxetane 18 B1 90 -29 -118 -3.144
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
C4N2 2-Butynedinitrile 7 Πg 263 206 -57 1.277
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.363
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.324
LiCl lithium chloride 1 Σ 643 -926 -1569 -0.694
HClO4 perchloric acid 12 A" 191 130 -61 1.474
LiF lithium fluoride 1 Σ 911 655 -256 1.391
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.333
PCl5 Phosphorus pentachloride 2 A1' 370 277 -93 1.335
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.270
C3 carbon trimer 3 Πu 63 -122 -185 -0.521
C4 Carbon tetramer 4 Πg 323 225 -98 1.434
BH3CO Borane carbonyl 3 A1 1073 738 -335 1.454
BH3CO Borane carbonyl 4 A1 691 -1874 -2565 -0.369
BH3NH3 borane ammonia 4 A1 1178 3348 2170 0.352
BH3NH3 borane ammonia 5 A1 603 2342 1739 0.257
BH3NH3 borane ammonia 8 E 2406 3462 1056 0.695
BH3NH3 borane ammonia 9 E 1611 2402 791 0.671
SF5Cl sulfur chloropentafluoride 5 B1 625 435 -190 1.438
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.643
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
C2H4O4 Formic acid dimer 13 Au 1050 71 -979 14.687
C5H6N+ Pyridinium 6 A1 1490 1180 -310 1.263
C5H6N+ Pyridinium 19 B1 667 516 -151 1.293
ClOO chloroperoxy radical 2 A' 414 291 -122 1.420
ClOO chloroperoxy radical 3 A' 201 114 -88 1.772
Cl3- trichloride anion 2 Σu 327 251 -76 1.305
F3- trifluoride anion 2 Σu 550 411 -139 1.337
H2POH Phosphinous acid 9 A" 375 239 -136 1.571
CH3BO Borane, methyloxo- 7 E 897 1366 469 0.657