Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3/TZVP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.802 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CSe2 | Carbon diselenide | 1.685 |
Highest value | CH3SeCH3 | dimethylselenide | 1.953 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CSe2 | Carbon diselenide | 1.685 | 1 | 2 |
1.685 | 1 | 3 | ||
OCSe | Carbonyl selenide | 1.713 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.691 | 1 | 3 |
CH3SeCH3 | dimethylselenide | 1.953 | 1 | 2 |
1.953 | 1 | 3 | ||
C4H4Se | selenophene | 1.868 | 1 | 2 |
1.868 | 1 | 3 |