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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)/6-311+G(3df,2p)
Calculated values were scaled by 0.9869.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CHSNH2 thioformamide 12 A" 393 312 -81 1.259
F2CCCF2 tetrafluoroallene 5 B2 2052 724 -1328 2.833
F2CCCF2 tetrafluoroallene 6 B2 1030 577 -453 1.786
F2CCCF2 tetrafluoroallene 7 B2 581 388 -193 1.498
F2CCCF2 tetrafluoroallene 11 E 90 73 -17 1.237
CH2CCH2 allene 1 A1 3015 1064 -1951 2.835
CH2CCH2 allene 8 E 3086 1462 -1624 2.110
C3O2 Carbon suboxide 7 Πu 61 -56 -117 -1.082
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.619
H2CS- thioformaldehyde anion 4 B1 450 269 -181 1.674
LiOH lithium hydroxide 3 Π 257 386 129 0.665
CH2Cl chloromethyl radical 4 B1 402 90 -312 4.489
NF3 Nitrogen trifluoride 1 A1 1032 650 -382 1.587
NF3 Nitrogen trifluoride 2 A1 647 1039 392 0.622
NF3 Nitrogen trifluoride 3 E 907 497 -410 1.826
NF3 Nitrogen trifluoride 4 E 492 930 438 0.529
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.902
BCl3+ Boron Trichloride cation 3 E' 1104 634 -470 1.742
S3 Sulfur trimer 2 A1 281 578 297 0.486
SiHF3 trifluorosilane 2 A1 858 413 -445 2.076
SiH2D2 silane-d2 6 B1 2183 1608 -575 1.358
SiH2D2 silane-d2 8 B2 1601 2221 620 0.721
NH4 Ammonium radical 1 A1 2552 3039 487 0.840
B5H9 pentaborane9 13 B1 240 604 364 0.397
B5H9 pentaborane9 16 B2 1036 799 -237 1.297
B5H9 pentaborane9 18 B2 600 476 -124 1.261
B5H9 pentaborane9 22 E 1409 1071 -338 1.316
OPCl Phosphorus oxychloride 2 A' 308 498 190 0.619
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.621
H2CNCN cyanamide, methylene 3 A' 2208 3049 841 0.724
H2CNCN cyanamide, methylene 4 A' 1621 2215 594 0.732
SNO Nitrogen oxide sulfide 1 A' 1527 501 -1026 3.045
ONNO NO dimer 3 A1 135 218 84 0.616
ONNO NO dimer 4 torsion A2 117 207 90 0.565