return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) 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 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
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.412
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.665
C4H8S Thiophene, tetrahydro- 5 A 1464 2909 1445 0.503
C4H8S Thiophene, tetrahydro- 6 A 1441 2906 1465 0.496
C4H8S Thiophene, tetrahydro- 7 A 1321 2882 1561 0.458
C4H8S Thiophene, tetrahydro- 8 A 1276 2881 1605 0.443
C4H8S Thiophene, tetrahydro- 11 A 1023 1465 442 0.698
C4H8S Thiophene, tetrahydro- 12 A 888 1463 575 0.607
C4H8S Thiophene, tetrahydro- 13 A 829 1352 523 0.613
C4H8S Thiophene, tetrahydro- 14 A 822 1333 511 0.617
C4H8S Thiophene, tetrahydro- 15 A 678 1303 625 0.520
C4H8S Thiophene, tetrahydro- 16 A 472 1276 804 0.370
C4H8S Thiophene, tetrahydro- 17 A 290 1225 935 0.237
C5H8 Cyclopentene 18 A' 254 139 -115 1.829
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
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
H2CS- thioformaldehyde anion 4 B1 450 169 -281 2.667
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
HCCN cyanomethylene 5 Π 129 -383 -512 -0.337
HNCS Isothiocyanic acid 5 A' 469 341 -128 1.374
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
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
AlO Aluminum monoxide 1 Σ 979 719 -260 1.362
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
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 314 -178 1.568
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
H2COO dioxymethyl 6 A' 908 546 -362 1.662
NNS Nitrogen sulfide 2 Σ 752 545 -207 1.381
ClONO chlorine nitrite 4 A' 406 702 296 0.578
ONONO Nitrosyl nitrite 9 B2 380 689 309 0.551