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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 CID/daug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 300 100 0.667
C3O2 Carbon suboxide 7 Πu 61 -104 -165 -0.586
CO+ carbon monoxide cation 1 Σ 2184 2682 498 0.814
CH2NH+ Methanimine cation 4 A' 1370 1839 469 0.745
CN Cyano radical 1 Σ 2042 2576 534 0.793
HOCO Hydrocarboxyl radical 1 A' 3316 3820 504 0.868
CH2Cl chloromethyl radical 4 B1 402 -170 -572 -2.364
HNC+ hydrogen isocyanide cation 2 Σ 2195 2625 430 0.836
HN3+ Hydrazoic acid cation 2 A' 1850 2891 1041 0.640
NF3 Nitrogen trifluoride 1 A1 1032 709 -323 1.455
NF3 Nitrogen trifluoride 2 A1 647 1138 491 0.569
NF3 Nitrogen trifluoride 3 E 907 539 -368 1.682
NF3 Nitrogen trifluoride 4 E 492 1065 573 0.462
HOCl+ hypochlorous acid cation 3 A' 830 1222 392 0.679
NO Nitric oxide 1 Σ 1876 2802 926 0.669
N2O4 Dinitrogen tetroxide 3 Ag 265 403 138 0.657
N2O4 Dinitrogen tetroxide 4 torsion Au 82 66 -16 1.245
GaO Gallium monoxide 1 Σ 755 614 -141 1.231
SiC2 Silicon dicarbide 3 B2 196 -265 -461 -0.742
C4 Carbon tetramer 4 Πg 323 132 -191 2.448
S3 Sulfur trimer 2 A1 281 629 348 0.447
SiH2D2 silane-d2 6 B1 2183 1634 -549 1.336
SiH2D2 silane-d2 8 B2 1601 2261 660 0.708
HNO Nitrosyl hydride 1 A' 2684 3101 417 0.865
Br3- tribromide anion 2 Σu 214 153 -61 1.397
NH4 Ammonium radical 1 A1 2552 3118 566 0.818
GeF Germanium monofluoride 1 Σ 809 663 -146 1.221
H2NN Isodiazene 1 A1 2862 3290 428 0.870
H2NN Isodiazene 5 B2 2805 3351 547 0.837
CHFCl Chlorofluoromethyl radical 6 A 540 417 -123 1.295
H2CNCN cyanamide, methylene 3 A' 2208 3191 983 0.692
H2CNCN cyanamide, methylene 4 A' 1621 2422 801 0.669
SNO Nitrogen oxide sulfide 1 A' 1527 528 -999 2.892
ONNO NO dimer 1 A1 1868 432 -1436 4.325
ONNO NO dimer 2 A1 239 370 131 0.646
ONNO NO dimer 5 B2 1789 846 -943 2.116
NSO sulfinyl amidogen 2 A' 1010 759 -251 1.331