Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 |