Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/STO-3G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.785 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.650 |
Highest value | CH3SeCH3 | dimethylselenide | 1.936 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CSe | Carbon monoselenide | 1.671 | 1 | 2 |
H2CSe | Selenoformaldehyde | 1.704 | 1 | 2 |
OCSe | Carbonyl selenide | 1.657 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.650 | 1 | 3 |
CH3SeCH3 | dimethylselenide | 1.936 | 1 | 2 |
1.936 | 1 | 3 | ||
C4H4Se | selenophene | 1.862 | 1 | 2 |
1.862 | 1 | 3 |