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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)/cc-pVQZ
Calculated values were scaled by 0.9697.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 289 89 0.693
CH2CCH2 allene 1 A1 3015 1050 -1965 2.871
CH2CCH2 allene 8 E 3086 1438 -1648 2.146
C3O2 Carbon suboxide 7 Πu 61 -40 -101 -1.527
H2CS- thioformaldehyde anion 4 B1 450 224 -226 2.010
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.567
CH2Cl chloromethyl radical 4 B1 402 124 -278 3.238
NF3 Nitrogen trifluoride 1 A1 1032 642 -390 1.608
NF3 Nitrogen trifluoride 2 A1 647 1027 380 0.630
NF3 Nitrogen trifluoride 3 E 907 487 -420 1.863
NF3 Nitrogen trifluoride 4 E 492 915 423 0.538
NO2 Nitrogen dioxide 1 A1 1318 2186 868 0.603
NO2 Nitrogen dioxide 2 A1 750 -495 -1245 -1.515
NO2 Nitrogen dioxide 3 B2 1618 2394 776 0.676
BCl3+ Boron Trichloride cation 3 E' 1104 605 -499 1.824
AsSe Arsenic monoselenide 1 Σ 280 406 126 0.689
C3 carbon trimer 3 Πu 63 34 -29 1.847
S3 Sulfur trimer 2 A1 281 573 292 0.490
SiH3Cl chlorosilane 5 E 954 2220 1266 0.430
SiH2D2 silane-d2 6 B1 2183 1589 -594 1.373
SiH2D2 silane-d2 8 B2 1601 2195 594 0.729
FHF- Hydrogen difluoride anion 3 Πu 1286 -16040 -17326 -0.080
OPCl Phosphorus oxychloride 2 A' 308 494 186 0.624
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.633
H2POH Phosphinous acid 9 A" 375 262 -113 1.431
CHFCl Chlorofluoromethyl radical 6 A 540 398 -142 1.358
H2CNCN cyanamide, methylene 3 A' 2208 2999 791 0.736
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
SNO Nitrogen oxide sulfide 1 A' 1527 494 -1034 3.094
ONNO NO dimer 3 A1 135 236 102 0.570
ONNO NO dimer 4 torsion A2 117 209 92 0.559