Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
PBE1PBE/6-311G**
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.781 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CSe | Carbon monoselenide | 1.674 |
Highest value | CH3SeCH3 | dimethylselenide | 1.947 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CSe | Carbon monoselenide | 1.674 | 1 | 2 |
H2CSe | Selenoformaldehyde | 1.744 | 1 | 2 |
CSe2 | Carbon diselenide | 1.691 | 1 | 2 |
1.691 | 1 | 3 | ||
OCSe | Carbonyl selenide | 1.709 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.694 | 1 | 3 |
CH3SeCH3 | dimethylselenide | 1.947 | 1 | 2 |
1.947 | 1 | 3 | ||
C4H4Se | selenophene | 1.858 | 1 | 2 |
1.858 | 1 | 3 |