Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.390 | 0.173 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NF2+ | Difluoroamino cation | 1.234 |
Highest value | NF3- | Nitrogen trifluoride anion | 1.612 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NF2+ | Difluoroamino cation | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
NF3- | Nitrogen trifluoride anion | 1.612 | 1 | 2 |
1.612 | 1 | 3 | ||
1.612 | 1 | 4 | ||
NF3+ | Nitrogen trifluoride cation | 1.273 | 1 | 2 |
1.273 | 1 | 3 | ||
1.273 | 1 | 4 |