return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 QCISD/6-311+G(3df,2p)
Calculated values were scaled by 0.9537.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 1155 395 0.658
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.380
C3O2 Carbon suboxide 7 Πu 61 -66 -127 -0.920
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2416 4.643
H2CS- thioformaldehyde anion 4 B1 450 259 -191 1.738
LiOH lithium hydroxide 3 Π 257 369 112 0.695
CH2Cl chloromethyl radical 4 B1 402 66 -336 6.095
NF3 Nitrogen trifluoride 1 A1 1032 653 -379 1.581
NF3 Nitrogen trifluoride 2 A1 647 1040 393 0.622
NF3 Nitrogen trifluoride 3 E 907 497 -410 1.824
NF3 Nitrogen trifluoride 4 E 492 953 461 0.516
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.925
OClO Chlorine dioxide 3 B2 1110 864 -246 1.285
BCl3+ Boron Trichloride cation 3 E' 1104 715 -389 1.545
SiC2 Silicon dicarbide 3 B2 196 147 -50 1.340
C3 carbon trimer 3 Πu 63 -40 -103 -1.600
SiHF3 trifluorosilane 2 A1 858 402 -456 2.132
SiH2D2 silane-d2 6 B1 2183 1556 -627 1.403
SiH2D2 silane-d2 8 B2 1601 2152 551 0.744
NH4 Ammonium radical 1 A1 2552 2981 429 0.856
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.633
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.638
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.359
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2203 582 0.736
SNO Nitrogen oxide sulfide 3 A' 792 487 -305 1.627
ONNO NO dimer 2 A1 239 366 127 0.654
ONNO NO dimer 3 A1 135 324 189 0.415
ONNO NO dimer 4 torsion A2 117 206 89 0.567
ONNO NO dimer 6 B2 429 723 294 0.593