return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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

19 02 11 15 45

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/cc-pVTZ
Calculated values were scaled by 0.9101.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.547
CH3CONH2 Acetamide 20 A 259 163 -96 1.591
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.698
C2H4+ Ethylene cation 4 torsion Au 84 352 268 0.239
CHONH2 formamide 12 torsion A" 289 143 -146 2.017
CH3COCH2CH3 2-Butanone 33 torsion A" 87 22 -65 3.983
CH3COOCH3 methyl acetate 27 torsion A" 110 83 -27 1.331
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.673
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.448
CH2ClCHO chloroacetaldehyde 15 A" 59 154 95 0.383
C3F6 hexafluoropropene 21 A" 60 43 -17 1.411
C5H8 Cyclopentene 18 torsion A' 254 138 -116 1.836
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
NH2CN cyanamide 5 torsion A' 408 621 213 0.657
C4H6O2 2,3-Butanedione 21 torsion Bg 240 130 -110 1.849
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.393
C6H4 Benzyne 24 B2 472 294 -178 1.606
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.295
C3O2 Carbon suboxide 7 Πu 61 -71 -132 -0.863
HCNO fulminic acid 5 torsion Π 224 545 321 0.411
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 704 -2375 4.373
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C2F2 difluoroacetylene 4 Πg 270 460 190 0.588
H2CS- thioformaldehyde anion 4 B1 450 57 -393 7.848
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.350
C2H Ethynyl radical 3 torsion Π 372 552 180 0.673
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3 Methyl radical 2 torsion A2" 606 365 -241 1.659
CH2OH Hydroxymethyl radical 8 torsion A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 torsion A 234 365 131 0.642
ClCO carbonyl monochloride 3 A' 335 212 -122 1.577
HCCN cyanomethylene 5 Π 129 -379 -508 -0.340
HNCS Isothiocyanic acid 5 A' 469 340 -130 1.382
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
CH2Cl chloromethyl radical 4 B1 402 -302 -704 -1.330
FOOF Perfluoroperoxide 2 A 630 1046 416 0.602
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1041 427 0.590
CaBr2 Calcium dibromide 3 Πu 72 36 -36 1.985
N2O4 Dinitrogen tetroxide 3 Ag 265 415 150 0.638
N2O4 Dinitrogen tetroxide 4 torsion Au 82 60 -22 1.363
N2O3 Dinitrogen trioxide 6 A' 241 393 152 0.613
N2O3 Dinitrogen trioxide 7 A' 205 329 124 0.623
N2O3 Dinitrogen trioxide 8 A" 414 633 219 0.655
N2O3 Dinitrogen trioxide 9 torsion A" 63 111 48 0.566
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.681
NS Mononitrogen monosulfide 1 Σ 1204 844 -360 1.427
SiN Silicon nitride 1 Σ 1138 854 -284 1.332
VO Vanadium monoxide 1 Σ 1002 536 -466 1.868
SiC2 Silicon dicarbide 3 B2 196 -276 -472 -0.711
SiP Silicon monophosphide 1 Σ 611 427 -184 1.432
CP Carbon monophosphide 1 Σ 1226 924 -302 1.326
BH3CO Borane carbonyl 4 A1 691 507 -184 1.364
SiH2D2 silane-d2 6 B1 2183 1524 -659 1.432
SiH2D2 silane-d2 8 B2 1601 2110 509 0.759
AlO Aluminum monoxide 1 Σ 965 724 -242 1.334
Br3- tribromide anion 2 Σu 214 84 -130 2.553
C2H4O4 Formic acid dimer 24 Bu 268 201 -67 1.335
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 696 283 0.594
ClOO chloroperoxy radical 3 A' 201 433 231 0.465
B4H10 Tetraborane(10) 11 A1 785 481 -304 1.631
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.722
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.716
Cl3- trichloride anion 2 Σu 327 -119 -446 -2.753
BH3PH3 borane phosphine 5 A1 572 407 -165 1.404
B5H9 pentaborane9 13 B1 240 581 341 0.413
B5H9 pentaborane9 18 B2 600 439 -161 1.366
B5H9 pentaborane9 22 E 1409 1062 -347 1.327
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 314 -178 1.565
F3- trifluoride anion 2 Σu 550 -456 -1006 -1.206
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
H2NN Isodiazene 5 B2 2805 3271 466 0.858
Mg2 Magnesium diatomic 1 Σg 48 2 -45 19.799
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
H2CNCN cyanamide, methylene 3 A' 2208 2946 738 0.750
H2CNCN cyanamide, methylene 4 A' 1621 2339 718 0.693
C2H3NO Nitrosoethylene 11 A' 490 349 -141 1.404
H2COO Dioxymethyl radical 6 A' 908 525 -383 1.731
NNS Nitrogen sulfide 2 Σ 752 547 -205 1.374
SNO Nitrogen oxide sulfide 3 A' 792 431 -361 1.837
ONNO NO dimer 2 A1 239 515 275 0.465
ONNO NO dimer 3 A1 135 392 258 0.343
ONNO NO dimer 4 torsion A2 117 7 -110 16.505
ONNO NO dimer 6 B2 429 889 460 0.483
ClONO chlorine nitrite 4 A' 406 701 295 0.579
ONONO Nitrosyl nitrite 9 B2 380 702 322 0.541
NSO sulfinyl amidogen 2 A' 1010 702 -308 1.439