Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/6-31G
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0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.845 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.716 |
Highest value | CH3SeCH3 | dimethylselenide | 1.994 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CSe | Carbon monoselenide | 1.730 | 1 | 2 |
H2CSe | Selenoformaldehyde | 1.777 | 1 | 2 |
OCSe | Carbonyl selenide | 1.730 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.716 | 1 | 3 |
CH3SeCH3 | dimethylselenide | 1.994 | 1 | 2 |
1.994 | 1 | 3 | ||
C4H4Se | selenophene | 1.908 | 1 | 2 |
1.908 | 1 | 3 |