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 HF/aug-cc-pVTZ
Calculated values were scaled by 0.9104.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
CH3CONH2 Acetamide 20 A 259 141 -118 1.837
CH3COCH3 Acetone 12 A2 77 38 -39 2.004
C2H4+ Ethylene cation 4 Au 84 324 240 0.260
CHONH2 formamide 12 A" 289 185 -104 1.564
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.412
CF2CCl2 difluorodichloroethylene 7 B1 1327 662 -665 2.004
CF2CCl2 difluorodichloroethylene 8 B1 989 330 -659 2.997
CF2CCl2 difluorodichloroethylene 12 B2 323 186 -137 1.739
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.665
C5H8 Cyclopentene 18 A' 254 139 -115 1.829
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 618 267 0.568
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 356 -853 3.392
C6F6 hexafluorobenzene 8 B2g 243 183 -60 1.329
NH2CN cyanamide 5 A' 408 616 208 0.662
C4H6O2 2,3-Butanedione 21 Bg 240 131 -109 1.827
C6H4 Benzyne 24 B2 472 294 -178 1.604
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.246
HCNO fulminic acid 5 Π 224 551 327 0.407
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.346
C2H Ethynyl radical 3 Π 372 556 185 0.668
C2H+ Ethynyl cation 3 Π 550 859 309 0.640
CH3 Methyl radical 2 A2" 606 378 -228 1.604
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 A 234 363 129 0.645
ClCO carbonyl monochloride 3 A' 335 216 -119 1.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 857 -279 1.325
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 122 -142 2.166
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 91 -267 3.946
CH3CO Acetyl radical 4 A' 1420 2964 1544 0.479
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
FOOF Perfluoroperoxide 2 A 630 1046 416 0.603
FOOF Perfluoroperoxide 3 A 360 519 159 0.693
FOOF Perfluoroperoxide 5 B 614 1040 426 0.590
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.366
N2O4 Dinitrogen tetroxide 3 Ag 265 413 148 0.641
N2O4 Dinitrogen tetroxide 4 Au 82 61 -21 1.354
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 324 119 0.633
N2O3 Dinitrogen trioxide 8 A" 414 630 216 0.657
N2O3 Dinitrogen trioxide 9 A" 63 109 46 0.578
NS Mononitrogen monosulfide 1 Σ 1219 1631 412 0.747
VO Vanadium monoxide 1 Σ 1011 530 -481 1.907
SiP Silicon monophosphide 1 Σ 616 428 -188 1.440
PS phosphorus sulfide 1 Σ 739 491 -248 1.506
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
SF5Cl sulfur chloropentafluoride 7 B2 505 341 -164 1.479
SF5Cl sulfur chloropentafluoride 11 E 397 267 -130 1.486
AlO Aluminum monoxide 1 Σ 979 719 -260 1.362
C2H4O4 Formic acid dimer 13 Au 1050 68 -982 15.366
C2H4O4 Formic acid dimer 24 Bu 268 199 -69 1.347
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 700 286 0.591
ClOO chloroperoxy radical 3 A' 201 434 232 0.464
PN+ phosphorus nitride cation 1 Σ 1200 734 -466 1.635
Cl3- trichloride anion 2 Σu 327 -152 -479 -2.151
F3- trifluoride anion 2 Σu 550 -570 -1120 -0.964
H2POH Phosphinous acid 9 A" 375 257 -118 1.459
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.827
NNS Nitrogen sulfide 2 Σ 752 545 -207 1.381
ClONO chlorine nitrite 4 A' 406 702 296 0.578
CH3BO Borane, methyloxo- 7 E 897 1431 534 0.627
ONONO Nitrosyl nitrite 9 B2 380 689 309 0.551