Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3LYPultrafine/6-311+G(3df,2pd)
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
0.80 | 1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.184 | 0.413 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2ONH3 | Water Ammonia Dimer | 0.960 |
Highest value | H2OHCOOH | Water formic acid dimer 1 | 2.194 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OH | Hydroxyl radical | 0.974 | 1 | 2 |
H2O | Water | 0.961 | 1 | 2 |
0.961 | 1 | 3 | ||
H2OH2O | water dimer | 0.969 | 1 | 2 |
1.959 | 1 | 3 | ||
0.960 | 2 | 4 | ||
0.962 | 3 | 5 | ||
0.962 | 3 | 6 | ||
H2ONH3 | Water Ammonia Dimer | 0.975 | 1 | 2 |
0.960 | 2 | 4 | ||
H2OH2CO | water formaldehyde dimer | 0.968 | 1 | 2 |
1.982 | 1 | 3 | ||
0.960 | 2 | 4 | ||
H2OCH3OH | water methanol dimer | 0.970 | 1 | 2 |
1.918 | 1 | 3 | ||
0.960 | 2 | 4 | ||
0.961 | 3 | 5 | ||
CH3OHH2O | methanol water dimer | 0.967 | 1 | 2 |
1.962 | 1 | 3 | ||
0.962 | 3 | 5 | ||
0.962 | 3 | 6 | ||
HCOOHH2O | Formic acid water dimer | 0.989 | 1 | 2 |
1.790 | 1 | 3 | ||
0.961 | 3 | 7 | ||
0.972 | 3 | 8 | ||
H2OHCOOH | Water formic acid dimer 1 | 0.963 | 1 | 2 |
2.194 | 1 | 3 | ||
0.960 | 2 | 4 | ||
0.969 | 3 | 5 | ||
H2OHCOOH | Water formic acid dimer 2 | 0.968 | 1 | 2 |
0.960 | 2 | 4 | ||
0.970 | 6 | 8 | ||
H2OCH3OCH3 | water dimethylether dimer | 0.971 | 1 | 2 |
1.903 | 1 | 3 | ||
0.960 | 2 | 6 | ||
HCONH2CN2H4 | formamide aminomethanimine dimer | 1.898 | 5 | 8 |