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 CCSD(T)=FULL/cc-pVQZ
Calculated values were scaled by 0.9656.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.698
CH3CCH propyne 4 A1 1382 3351 1969 0.412
CH3CCH propyne 5 A1 931 2957 2026 0.315
CH3CCH propyne 7 E 1452 3030 1578 0.479
CH2CCH2 allene 1 A1 3015 1053 -1962 2.863
CH2CCH2 allene 8 E 3086 1438 -1648 2.146
H2CS- thioformaldehyde anion 4 B1 450 250 -200 1.801
LiOH lithium hydroxide 3 Π 257 369 113 0.695
CH2Cl chloromethyl radical 4 B1 402 170 -232 2.363
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.247
NF3 Nitrogen trifluoride 1 A1 1032 643 -389 1.605
NF3 Nitrogen trifluoride 2 A1 647 1026 379 0.631
NF3 Nitrogen trifluoride 3 E 907 490 -417 1.850
NF3 Nitrogen trifluoride 4 E 492 915 423 0.537
NO2 Nitrogen dioxide 1 A1 1318 2016 698 0.654
NO2 Nitrogen dioxide 2 A1 750 1379 629 0.544
NO2 Nitrogen dioxide 3 B2 1618 2065 447 0.783
BCl3+ Boron Trichloride cation 3 E' 1104 615 -489 1.795
S3 Sulfur trimer 2 A1 281 575 294 0.489
SiH2D2 silane-d2 6 B1 2183 1618 -565 1.349
SiH2D2 silane-d2 8 B2 1601 2240 639 0.715
FHF- Hydrogen difluoride anion 3 Πu 1286 -16960 -18246 -0.076
AlCN Aluminum monocyanide 3 Π 132 196 64 0.672
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.624
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.636
Na2 Sodium diatomic 1 Σg 158 240 83 0.656
H2POH Phosphinous acid 9 A" 375 265 -110 1.416
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.612
ONNO NO dimer 3 A1 135 241 107 0.558
ONNO NO dimer 4 torsion A2 117 212 95 0.553