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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 CISD/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" 200 299 99 0.668
C3O2 Carbon suboxide 7 Πu 61 -104 -165 -0.587
CH2NH+ Methanimine cation 4 A' 1370 1791 421 0.765
HOCO Hydrocarboxyl radical 1 A' 3316 3809 493 0.871
CH2Cl chloromethyl radical 4 B1 402 -166 -568 -2.424
HN3+ Hydrazoic acid cation 2 A' 1850 2652 802 0.698
NF3 Nitrogen trifluoride 1 A1 1032 706 -326 1.461
NF3 Nitrogen trifluoride 2 A1 647 1133 486 0.571
NF3 Nitrogen trifluoride 3 E 907 537 -370 1.690
NF3 Nitrogen trifluoride 4 E 492 1056 564 0.466
HOCl+ hypochlorous acid cation 3 A' 830 1237 407 0.671
NO Nitric oxide 1 Σ 1876 2649 773 0.708
SiC2 Silicon dicarbide 3 B2 196 -249 -446 -0.788
C4 Carbon tetramer 4 Πg 323 130 -193 2.492
S3 Sulfur trimer 2 A1 281 627 346 0.448
SiH2D2 silane-d2 6 B1 2183 1631 -552 1.338
SiH2D2 silane-d2 8 B2 1601 2257 656 0.709
Br3- tribromide anion 2 Σu 214 155 -59 1.385
NH4 Ammonium radical 1 A1 2552 3113 561 0.820
GeF Germanium monofluoride 1 Σ 809 659 -150 1.228
H2NN Isodiazene 1 A1 2862 3273 411 0.875
H2NN Isodiazene 5 B2 2805 3325 520 0.844
CHFCl Chlorofluoromethyl radical 6 A 540 416 -124 1.299
H2CNCN cyanamide, methylene 3 A' 2208 3189 981 0.692
H2CNCN cyanamide, methylene 4 A' 1621 2413 792 0.672
SNO Nitrogen oxide sulfide 1 A' 1527 526 -1002 2.906
ONNO NO dimer 1 A1 1868 439 -1429 4.254
ONNO NO dimer 2 A1 239 371 131 0.646
ONNO NO dimer 5 B2 1789 844 -945 2.120
NSO sulfinyl amidogen 2 A' 1010 784 -226 1.288