|
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 > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CH2NH2 (diaminomethane)
1A1 C2V
1910171554
InChI=1S/CH6N2/c2-1-3/h1-3H2 INChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.5546 |
|
0.5546 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.2832 |
-0.1813 |
|
-0.1813 |
0.0000 |
1.2832 |
| N3 |
0.0000 |
-1.2832 |
-0.1813 |
|
-0.1813 |
0.0000 |
-1.2832 |
| H4 |
0.8873 |
0.0000 |
1.2089 |
|
1.2089 |
0.8873 |
0.0000 |
| H5 |
-0.8873 |
0.0000 |
1.2089 |
|
1.2089 |
-0.8873 |
0.0000 |
| H6 |
0.8190 |
1.3214 |
-0.8017 |
|
-0.8017 |
0.8190 |
1.3214 |
| H7 |
-0.8190 |
1.3214 |
-0.8017 |
|
-0.8017 |
-0.8190 |
1.3214 |
| H8 |
-0.8190 |
-1.3214 |
-0.8017 |
|
-0.8017 |
-0.8190 |
-1.3214 |
| H9 |
0.8190 |
-1.3214 |
-0.8017 |
|
-0.8017 |
0.8190 |
-1.3214 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.4793 |
1.4793 |
1.1024 |
1.1024 |
2.0631 |
2.0631 |
2.0631 |
2.0631 |
| N2 |
1.4793 |
| 2.5664 |
2.0896 |
2.0896 |
1.0281 |
1.0281 |
2.8000 |
2.8000 |
| N3 |
1.4793 |
2.5664 |
| 2.0896 |
2.0896 |
2.8000 |
2.8000 |
1.0281 |
1.0281 |
| H4 |
1.1024 |
2.0896 |
2.0896 |
| 1.7745 |
2.4069 |
2.9496 |
2.9496 |
2.4069 |
| H5 |
1.1024 |
2.0896 |
2.0896 |
1.7745 |
| 2.9496 |
2.4069 |
2.4069 |
2.9496 |
| H6 |
2.0631 |
1.0281 |
2.8000 |
2.4069 |
2.9496 |
| 1.6380 |
3.1094 |
2.6429 |
| H7 |
2.0631 |
1.0281 |
2.8000 |
2.9496 |
2.4069 |
1.6380 |
| 2.6429 |
3.1094 |
| H8 |
2.0631 |
2.8000 |
1.0281 |
2.9496 |
2.4069 |
3.1094 |
2.6429 |
| 1.6380 |
| H9 |
2.0631 |
2.8000 |
1.0281 |
2.4069 |
2.9496 |
2.6429 |
3.1094 |
1.6380 |
|
Maximum atom distance is 3.1094Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
120.331 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
109.416 |
|
C1 |
N2 |
H7 |
109.416 |
|
C1 |
N3 |
H8 |
109.416 |
|
C1 |
N3 |
H9 |
109.416 |
|
N2 |
C1 |
H4 |
107.174 |
|
N2 |
C1 |
H5 |
107.174 |
|
N3 |
C1 |
H4 |
107.174 |
|
N3 |
C1 |
H5 |
107.174 |
|
H4 |
C1 |
H5 |
107.188 |
|
H6 |
N2 |
H7 |
105.615 |
|
H8 |
N3 |
H9 |
105.615 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.