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/aug-cc-pVQZ
Calculated values were scaled by 0.9085.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 348 264 0.242
CHONH2 formamide 12 torsion A" 289 196 -93 1.475
C2H2N4 sym-tetrazine 18 B3u 254 369 115 0.687
C3O2 Carbon suboxide 7 Πu 61 -81 -142 -0.753
HCNO fulminic acid 5 torsion Π 224 550 326 0.407
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2376 4.382
H2CS- thioformaldehyde anion 4 B1 450 185 -265 2.433
C2H Ethynyl radical 3 torsion Π 372 555 184 0.669
C2H+ Ethynyl cation 3 Π 550 855 306 0.643
CH3 Methyl radical 2 torsion A2" 606 378 -229 1.605
CH2OH Hydroxymethyl radical 8 torsion A 482 693 211 0.695
CH2OH Hydroxymethyl radical 9 torsion A 234 365 131 0.642
HCCN cyanomethylene 5 Π 129 -381 -510 -0.338
CH2Cl chloromethyl radical 4 B1 402 -289 -691 -1.389
N2O4 Dinitrogen tetroxide 3 Ag 265 415 150 0.639
N2O4 Dinitrogen tetroxide 4 torsion Au 82 58 -24 1.403
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.684
NS Mononitrogen monosulfide 1 Σ 1204 851 -353 1.414
VO Vanadium monoxide 1 Σ 1002 528 -474 1.898
SiC2 Silicon dicarbide 3 B2 196 -267 -463 -0.735
SiP Silicon monophosphide 1 Σ 611 430 -181 1.421
BH3CO Borane carbonyl 4 A1 691 508 -183 1.361
SiH2D2 silane-d2 6 B1 2183 1524 -659 1.433
SiH2D2 silane-d2 8 B2 1601 2109 508 0.759
AlO Aluminum monoxide 1 Σ 965 727 -238 1.327
Br3- tribromide anion 2 Σu 214 69 -145 3.116
C2H4O4 Formic acid dimer 24 Bu 268 197 -71 1.359
NH4 Ammonium radical 1 A1 2552 3066 514 0.832
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 1.383
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 0.641
OPCl Phosphorus oxychloride 3 A' 492 316 -176 1.559
H2POH Phosphinous acid 9 A" 375 260 -115 1.444
H2NN Isodiazene 5 B2 2805 3268 463 0.858
Mg2 Magnesium diatomic 1 Σg 48 2 -45 19.441
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.361
H2CNCN cyanamide, methylene 3 A' 2208 2941 733 0.751
H2CNCN cyanamide, methylene 4 A' 1621 2330 709 0.696
C2H3NO Nitrosoethylene 11 A' 490 350 -140 1.400
H2COO Dioxymethyl radical 6 A' 908 544 -364 1.670
NNS Nitrogen sulfide 2 Σ 752 551 -201 1.366
SNO Nitrogen oxide sulfide 3 A' 792 434 -358 1.826
ONNO NO dimer 2 A1 239 529 290 0.452
ONNO NO dimer 3 A1 135 388 253 0.347
ONNO NO dimer 4 torsion A2 117 -64 -181 -1.839
ONNO NO dimer 6 B2 429 887 458 0.484
NSO sulfinyl amidogen 2 A' 1010 708 -302 1.426