Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.005 | 0.000 | 0.005 | 0.010 | 0.015 | 0.020 | 0.025 | 0.030 | 0.035 | 0.040 | 0.045 | 0.050 | 0.055 | ||||||||||||||||||||||||||||
bond length difference calc. - exp. (Å) |
Species | Name | Difference (Å) | |
---|---|---|---|
Most negative difference | H2CO | Formaldehyde | 0.019 |
Most positive difference | C3H5 | Allyl radical | 0.041 |
Bond lengths
Click on entry for experimental details.
Species | Name | Experimental (Å) | Difference (Å) |
---|---|---|---|
H2CO | Formaldehyde | 1.111 | 0.019 |
C3H6 | Cyclopropane | 1.083 | 0.022 |
C2H4 | Ethylene | 1.086 | 0.023 |
C2H2 | Acetylene | 1.063 | 0.024 |
C2H6 | Ethane | 1.091 | 0.026 |
CH4 | Methane | 1.087 | 0.027 |
C3H5 | Allyl radical | 1.069 | 0.041 |