Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/6-311+G(3df,2pd)
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.273 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CO | Carbon monoxide | 1.124 |
Highest value | H2OCH3OH | water methanol dimer | 1.428 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CO | Carbon monoxide | 1.124 | 1 | 2 |
H2CO | Formaldehyde | 1.199 | 1 | 2 |
CO2 | Carbon dioxide | 1.159 | 1 | 2 |
1.159 | 1 | 3 | ||
H2OH2CO | water formaldehyde dimer | 1.203 | 3 | 5 |
H2OCH3OH | water methanol dimer | 1.428 | 3 | 6 |
CH3OHH2O | methanol water dimer | 1.415 | 2 | 4 |
HCOOHH2O | Formic acid water dimer | 1.209 | 4 | 5 |
1.324 | 2 | 4 | ||
H2OHCOOH | Water formic acid dimer 1 | 1.195 | 6 | 7 |
1.353 | 3 | 6 | ||
H2OHCOOH | Water formic acid dimer 2 | 1.335 | 5 | 6 |
1.202 | 3 | 5 | ||
H2OCH3OCH3 | water dimethylether dimer | 1.416 | 3 | 4 |
1.416 | 3 | 5 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.224 | 4 | 5 |