Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-311+G(3df,2pd)
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
0.50 | 1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | 5.00 | 5.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.358 | 0.764 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2OH2CO | water formaldehyde dimer | 0.968 |
Highest value | H2OHCOOH | Water formic acid dimer 1 | 4.562 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.983 | 1 | 2 |
H2OH2O | water dimer | 0.979 | 1 | 2 |
1.927 | 1 | 3 | ||
0.968 | 2 | 4 | ||
0.970 | 3 | 5 | ||
0.970 | 3 | 6 | ||
HCOOH | Formic acid | 0.979 | 2 | 5 |
H2OH2CO | water formaldehyde dimer | 0.978 | 1 | 2 |
1.957 | 1 | 3 | ||
0.968 | 2 | 4 | ||
H2OCH3OH | water methanol dimer | 0.981 | 1 | 2 |
1.888 | 1 | 3 | ||
0.968 | 2 | 4 | ||
0.969 | 3 | 5 | ||
CH3OHH2O | methanol water dimer | 0.978 | 1 | 2 |
1.925 | 1 | 3 | ||
0.970 | 3 | 5 | ||
0.970 | 3 | 6 | ||
HCOOHH2O | Formic acid water dimer | 1.008 | 1 | 2 |
1.725 | 1 | 3 | ||
0.969 | 3 | 7 | ||
0.986 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 1 | 1.363 | 1 | 2 |
0.979 | 1 | 3 | ||
3.294 | 2 | 4 | ||
4.562 | 3 | 5 | ||
H2OHCOOH | Water formic acid dimer 2 | 0.978 | 1 | 2 |
0.968 | 2 | 4 | ||
0.980 | 6 | 8 | ||
H2OCH3OCH3 | water dimethylether dimer | 0.981 | 1 | 2 |
1.877 | 1 | 3 | ||
0.968 | 2 | 6 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.834 | 5 | 8 |