return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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-pVQZ
Calculated values were scaled by 0.9084.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 352 268 0.239
CHONH2 formamide 12 torsion A" 289 173 -116 1.673
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
NH2CN cyanamide 5 torsion A' 408 614 206 0.665
C6H4 Benzyne 24 B2 472 299 -173 1.580
C3O2 Carbon suboxide 7 Πu 61 -77 -138 -0.789
HCNO fulminic acid 5 torsion Π 224 548 324 0.409
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2376 4.380
CH3NC methyl isocyanide 8 E 263 386 123 0.682
H2CS- thioformaldehyde anion 4 B1 450 141 -309 3.194
C2H Ethynyl radical 3 torsion Π 372 555 184 0.669
C2H+ Ethynyl cation 3 Π 550 855 305 0.643
CH3 Methyl radical 2 torsion A2" 606 373 -233 1.624
CH2OH Hydroxymethyl radical 8 torsion A 482 699 217 0.689
CH2OH Hydroxymethyl radical 9 torsion A 234 363 129 0.645
ClCO carbonyl monochloride 3 A' 335 247 -87 1.353
HCCN cyanomethylene 5 Π 129 -380 -509 -0.340
CH2Cl chloromethyl radical 4 B1 402 -289 -691 -1.389
FOOF Perfluoroperoxide 2 A 630 1043 413 0.604
FOOF Perfluoroperoxide 3 A 360 520 160 0.693
FOOF Perfluoroperoxide 5 B 614 1036 422 0.593
N2O4 Dinitrogen tetroxide 3 Ag 265 415 150 0.638
N2O4 Dinitrogen tetroxide 4 torsion Au 82 60 -22 1.371
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.684
NS Mononitrogen monosulfide 1 Σ 1204 851 -353 1.415
VO Vanadium monoxide 1 Σ 1002 530 -472 1.891
SiC2 Silicon dicarbide 3 B2 196 -267 -463 -0.737
SiP Silicon monophosphide 1 Σ 611 430 -181 1.422
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
SiH2D2 silane-d2 6 B1 2183 1523 -660 1.433
SiH2D2 silane-d2 8 B2 1601 2109 508 0.759
AlO Aluminum monoxide 1 Σ 965 730 -235 1.322
Br3- tribromide anion 2 Σu 214 70 -144 3.044
C2H4O4 Formic acid dimer 24 Bu 268 198 -70 1.353
NH4 Ammonium radical 1 A1 2552 2957 405 0.863
ClOO chloroperoxy radical 2 A' 414 705 291 0.587
ClOO chloroperoxy radical 3 A' 201 436 235 0.462
B4H10 Tetraborane(10) 11 A1 785 480 -305 1.635
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.724
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.715
BH3PH3 borane phosphine 5 A1 572 413 -159 1.384
B5H9 pentaborane9 13 B1 240 581 341 0.413
B5H9 pentaborane9 18 B2 600 440 -160 1.365
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.640
OPCl Phosphorus oxychloride 3 A' 492 315 -177 1.560
H2POH Phosphinous acid 9 A" 375 262 -113 1.430
H2NN Isodiazene 5 B2 2805 3266 461 0.859
Mg2 Magnesium diatomic 1 Σg 48 2 -45 19.456
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.362
H2CNCN cyanamide, methylene 3 A' 2208 2940 732 0.751
H2CNCN cyanamide, methylene 4 A' 1621 2331 710 0.695
C2H3NO Nitrosoethylene 11 A' 490 350 -140 1.402
H2COO Dioxymethyl radical 6 A' 908 534 -374 1.699
NNS Nitrogen sulfide 2 Σ 752 551 -201 1.365
SNO Nitrogen oxide sulfide 3 A' 792 434 -359 1.827
ONNO NO dimer 2 A1 239 525 285 0.456
ONNO NO dimer 3 A1 135 390 256 0.345
ONNO NO dimer 4 torsion A2 117 -55 -172 -2.109
ONNO NO dimer 6 B2 429 889 460 0.483
NSO sulfinyl amidogen 2 A' 1010 708 -302 1.426