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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP3=FULL/6-311+G(3df,2p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3139 |
0.5863 |
0.0282 |
|
0.6224 |
0.2344 |
0.0282 |
| C2 |
-0.3139 |
-0.5863 |
0.0282 |
|
-0.6224 |
-0.2344 |
0.0282 |
| N3 |
-0.3139 |
1.8438 |
-0.1035 |
|
1.7869 |
-0.5525 |
-0.1035 |
| N4 |
0.3139 |
-1.8438 |
-0.1035 |
|
-1.7869 |
0.5525 |
-0.1035 |
| H5 |
1.3954 |
0.6264 |
0.0277 |
|
0.8036 |
1.3014 |
0.0277 |
| H6 |
-1.3954 |
-0.6264 |
0.0277 |
|
-0.8036 |
-1.3014 |
0.0277 |
| H7 |
-1.3178 |
1.7805 |
-0.0546 |
|
1.5927 |
-1.5395 |
-0.0546 |
| H8 |
1.3178 |
-1.7805 |
-0.0546 |
|
-1.5927 |
1.5395 |
-0.0546 |
| H9 |
0.0076 |
2.5072 |
0.5823 |
|
2.4866 |
-0.3206 |
0.5823 |
| H10 |
-0.0076 |
-2.5072 |
0.5823 |
|
-2.4866 |
0.3206 |
0.5823 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3301 |
1.4116 |
2.4337 |
1.0823 |
2.0958 |
2.0237 |
2.5723 |
2.0225 |
3.1592 |
| C2 |
1.3301 |
| 2.4337 |
1.4116 |
2.0958 |
1.0823 |
2.5723 |
2.0237 |
3.1592 |
2.0225 |
| N3 |
1.4116 |
2.4337 |
| 3.7407 |
2.1026 |
2.6998 |
1.0071 |
3.9750 |
1.0068 |
4.4154 |
| N4 |
2.4337 |
1.4116 |
3.7407 |
| 2.6998 |
2.1026 |
3.9750 |
1.0071 |
4.4154 |
1.0068 |
| H5 |
1.0823 |
2.0958 |
2.1026 |
2.6998 |
| 3.0591 |
2.9496 |
2.4096 |
2.4023 |
3.4778 |
| H6 |
2.0958 |
1.0823 |
2.6998 |
2.1026 |
3.0591 |
| 2.4096 |
2.9496 |
3.4778 |
2.4023 |
| H7 |
2.0237 |
2.5723 |
1.0071 |
3.9750 |
2.9496 |
2.4096 |
| 4.4303 |
1.6402 |
4.5285 |
| H8 |
2.5723 |
2.0237 |
3.9750 |
1.0071 |
2.4096 |
2.9496 |
4.4303 |
| 4.5285 |
1.6402 |
| H9 |
2.0225 |
3.1592 |
1.0068 |
4.4154 |
2.4023 |
3.4778 |
1.6402 |
4.5285 |
| 5.0145 |
| H10 |
3.1592 |
2.0225 |
4.4154 |
1.0068 |
3.4778 |
2.4023 |
4.5285 |
1.6402 |
5.0145 |
|
Maximum atom distance is 5.0145Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.137 |
|
C2 |
C1 |
N3 |
125.137 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.279 |
|
C1 |
N3 |
H7 |
112.503 |
|
C1 |
N3 |
H9 |
112.425 |
|
C2 |
C1 |
H5 |
120.279 |
|
C2 |
N4 |
H8 |
112.503 |
|
C2 |
N4 |
H10 |
112.425 |
|
N3 |
C1 |
H5 |
114.292 |
|
N4 |
C2 |
H6 |
114.292 |
|
H7 |
N3 |
H9 |
109.062 |
|
H8 |
N4 |
H10 |
109.062 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.