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/aug-cc-pVTZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.68 | 1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.715 | 0.028 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CSe | Carbon monoselenide | 1.683 |
Highest value | H2CSe | Selenoformaldehyde | 1.752 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CSe | Carbon monoselenide | 1.683 | 1 | 2 |
H2CSe | Selenoformaldehyde | 1.752 | 1 | 2 |
OCSe | Carbonyl selenide | 1.711 | 1 | 3 |