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/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.673
CH2I2 Diiodomethane 3 A1 704 503 -201 1.401
CH2I2 Diiodomethane 4 A1 285 119 -166 2.396
CH2I2 Diiodomethane 7 B1 896 721 -175 1.242
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.413
F2CCCF2 tetrafluoroallene 5 B2 2052 737 -1315 2.783
F2CCCF2 tetrafluoroallene 6 B2 1030 587 -443 1.753
F2CCCF2 tetrafluoroallene 7 B2 581 395 -186 1.471
CH2CCH2 allene 1 A1 3015 1085 -1930 2.780
CH2CCH2 allene 8 E 3086 1497 -1589 2.062
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2375 4.377
H2CS- thioformaldehyde anion 4 B1 450 224 -226 2.012
CaO Calcium monoxide 1 Σ 723 511 -211 1.414
CH2Cl chloromethyl radical 4 B1 402 184 -218 2.187
NF3 Nitrogen trifluoride 1 A1 1032 661 -371 1.560
NF3 Nitrogen trifluoride 2 A1 647 1053 406 0.614
NF3 Nitrogen trifluoride 3 E 907 504 -403 1.801
NF3 Nitrogen trifluoride 4 E 492 943 451 0.521
CaBr2 Calcium dibromide 3 Πu 72 40 -32 1.814
BCl3+ Boron Trichloride cation 3 E' 1104 640 -464 1.725
C3 carbon trimer 3 Πu 63 119 56 0.532
S3 Sulfur trimer 2 A1 281 587 306 0.478
NI3 Nitrogen triiodide 3 E 354 553 199 0.641
SiH3Cl chlorosilane 5 E 954 2297 1343 0.415
XeF4 Xenon tetrafluoride 5 B2u 216 172 -44 1.256
SiH2D2 silane-d2 6 B1 2183 1645 -538 1.327
SiH2D2 silane-d2 8 B2 1601 2275 674 0.704
OPCl Phosphorus oxychloride 2 A' 308 510 202 0.604
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.581
CHFCl Chlorofluoromethyl radical 6 A 540 411 -129 1.313
H2CNCN cyanamide, methylene 3 A' 2208 3093 885 0.714
H2CNCN cyanamide, methylene 4 A' 1621 2255 634 0.719
SNO Nitrogen oxide sulfide 3 A' 792 508 -285 1.561
ONNO NO dimer 3 A1 135 229 94 0.588
ONNO NO dimer 4 torsion A2 117 210 93 0.556
INO Nitrosyl iodide 2 A' 216 496 280 0.436
INO Nitrosyl iodide 3 A' 470 232 -238 2.022