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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-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 294 94 0.681
CN Cyano radical 1 Σ 2042 2445 403 0.835
CH2Cl chloromethyl radical 4 B1 402 -154 -556 -2.618
HN3+ Hydrazoic acid cation 2 A' 1850 2640 790 0.701
NF3 Nitrogen trifluoride 1 A1 1032 734 -298 1.406
NF3 Nitrogen trifluoride 2 A1 647 1176 529 0.550
NF3 Nitrogen trifluoride 3 E 907 560 -347 1.621
NF3 Nitrogen trifluoride 4 E 492 1106 614 0.445
OClO Chlorine dioxide 1 A1 946 3432 2486 0.276
OClO Chlorine dioxide 2 A1 448 -1307 -1755 -0.343
OClO Chlorine dioxide 3 B2 1110 5227 4117 0.212
NO Nitric oxide 1 Σ 1876 2416 540 0.776
SiC2 Silicon dicarbide 3 B2 196 -125 -321 -1.576
S3 Sulfur trimer 2 A1 281 652 371 0.431
SiH2D2 silane-d2 6 B1 2183 1650 -533 1.323
SiH2D2 silane-d2 8 B2 1601 2283 682 0.701
HNO Nitrosyl hydride 1 A' 2684 3128 444 0.858
Br3- tribromide anion 2 Σu 214 150 -64 1.423
NH4 Ammonium radical 1 A1 2552 3156 604 0.809
H2NN Isodiazene 1 A1 2862 3304 442 0.866
H2NN Isodiazene 5 B2 2805 3352 547 0.837
CHFCl Chlorofluoromethyl radical 6 A 540 424 -116 1.272
SNO Nitrogen oxide sulfide 1 A' 1527 504 -1023 3.031
ONNO NO dimer 1 A1 1868 464 -1405 4.030
ONNO NO dimer 2 A1 239 383 144 0.625
ONNO NO dimer 5 B2 1789 875 -914 2.045