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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 CCD/daug-cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3O2 Carbon suboxide 7 Πu 61 -107 -168 -0.569
CO+ carbon monoxide cation 1 Σ 2184 2734 550 0.799
CN Cyano radical 1 Σ 2042 2696 653 0.758
CH2Cl chloromethyl radical 4 B1 402 -90 -492 -4.476
HN3+ Hydrazoic acid cation 2 A' 1850 2955 1105 0.626
NF3 Nitrogen trifluoride 1 A1 1032 694 -338 1.488
NF3 Nitrogen trifluoride 2 A1 647 1104 457 0.586
NF3 Nitrogen trifluoride 3 E 907 528 -379 1.717
NF3 Nitrogen trifluoride 4 E 492 1023 531 0.481
NO Nitric oxide 1 Σ 1876 1138 -738 1.648
SiC2 Silicon dicarbide 3 B2 196 -103 -299 -1.906
S3 Sulfur trimer 2 A1 281 624 343 0.450
SiH2D2 silane-d2 6 B1 2183 1638 -545 1.333
SiH2D2 silane-d2 8 B2 1601 2266 665 0.706
H2NN Isodiazene 5 B2 2805 3271 466 0.858
CHFCl Chlorofluoromethyl radical 6 A 540 416 -124 1.299
SNO Nitrogen oxide sulfide 1 A' 1527 519 -1008 2.941
ONNO NO dimer 2 A1 239 390 151 0.614
ONNO NO dimer 3 A1 135 337 202 0.400
ONNO NO dimer 4 torsion A2 117 226 109 0.519
ONNO NO dimer 6 B2 429 766 337 0.560