return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 QCISD(T)=FULL/aug-cc-pVQZ
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 0.680
C2H2+ acetylene cation 4 Πg 572 819 247 0.698
H2CS- thioformaldehyde anion 4 B1 450 299 -151 1.506
LiOH lithium hydroxide 3 Π 257 436 180 0.588
CH2Cl chloromethyl radical 4 B1 402 121 -281 3.320
NF3 Nitrogen trifluoride 1 A1 1032 662 -370 1.559
NF3 Nitrogen trifluoride 2 A1 647 1052 405 0.615
NF3 Nitrogen trifluoride 3 E 907 505 -402 1.797
NF3 Nitrogen trifluoride 4 E 492 936 444 0.526
AsSe Arsenic monoselenide 1 Σ 280 434 154 0.646
VO Vanadium monoxide 1 Σ 1002 1450 448 0.691
Li2O dilithium oxide 3 Πu 112 -167 -278 -0.669
C4 Carbon tetramer 5 Πu 160 -35 -195 -4.574
S3 Sulfur trimer 2 A1 281 592 311 0.475
SiH2D2 silane-d2 6 B1 2183 1666 -517 1.310
SiH2D2 silane-d2 8 B2 1601 2307 706 0.694
NH4 Ammonium radical 1 A1 2552 3070 518 0.831
OPCl Phosphorus oxychloride 2 A' 308 508 200 0.607
OPCl Phosphorus oxychloride 3 A' 492 309 -183 1.590
Na2 Sodium diatomic 1 Σg 158 822 664 0.192
SNO Nitrogen oxide sulfide 3 A' 792 507 -285 1.563
ONNO NO dimer 3 A1 135 258 124 0.521
ONNO NO dimer 4 torsion A2 117 221 104 0.529
ONNO NO dimer 6 B2 429 625 196 0.686
AlNC Aluminum isocyanide 3 Π 100 204 104 0.491