Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/cc-pV(T+d)Z
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.078 | 0.240 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S2+ | sulfur diatomic cation | 1.776 |
Highest value | S4 | Sulfur tetramer | 2.847 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.863 | 1 | 2 |
S2+ | sulfur diatomic cation | 1.776 | 1 | 2 |
H2S2 | Disulfane | 2.053 | 1 | 2 |
H2S2+ | hydrogen disulfide cation | 1.964 | 1 | 2 |
S3 | Sulfur trimer | 2.057 | 1 | 2 |
2.057 | 1 | 3 | ||
S3+ | Sulfur trimer cation | 1.883 | 1 | 2 |
1.883 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.852 | 2 | 3 |
HSSSH | trisulfane | 2.050 | 1 | 2 |
2.050 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 2.046 | 2 | 3 |
Si3H8 | trisilane | 2.368 | 1 | 2 |
2.368 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.847 | 1 | 2 |
2.093 | 1 | 3 | ||
2.093 | 2 | 4 | ||
2.847 | 3 | 4 | ||
FSSF | Difluorodisulfane | 1.928 | 1 | 2 |
S2F2 | Thio-thionyl fluoride | 1.861 | 1 | 2 |
ClSSCl | Disulfur dichloride | 1.981 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 2.039 | 1 | 2 |
S8 | Octasulfur | 2.047 | 1 | 5 |
2.047 | 4 | 5 | ||
2.047 | 3 | 6 | ||
2.047 | 4 | 6 | ||
2.047 | 2 | 7 | ||
2.047 | 3 | 7 | ||
2.047 | 1 | 8 | ||
2.047 | 2 | 8 |