|
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
|
Compare Calculated Bonds for H-H
17 01 10 14 40
B3LYPultrafine/6-311+G(3df,2p)
Histogram of Bond lengths (in Å) vs number of species
Values greater than 1.15 are in the 1.15 bin.
Values less than 0.70 are in the 0.70 bin.
|
5 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
4 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
3 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
0 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
0.70 |
0.75 |
0.80 |
0.85 |
0.90 |
0.95 |
1.00 |
1.05 |
1.10 |
1.15 |
bond lengths (Å) |
Summary: (Å)
Average bond length |
Standard deviation |
0.969 |
0.160 |
|
Species |
Name |
Bond Length (Å) |
Lowest value |
H2 |
Hydrogen diatomic |
0.743 |
Highest value |
C6H6 |
Dewar Benzene |
1.081 |
Calculated Bond lengths
Click on entry for all calculated results.