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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=
MP2=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 |
0.3141 |
0.5894 |
0.0360 |
|
0.6254 |
0.2345 |
0.0360 |
| C2 |
-0.3141 |
-0.5894 |
0.0360 |
|
-0.6254 |
-0.2345 |
0.0360 |
| N3 |
-0.3141 |
1.8405 |
-0.1076 |
|
1.7838 |
-0.5518 |
-0.1076 |
| N4 |
0.3141 |
-1.8405 |
-0.1076 |
|
-1.7838 |
0.5518 |
-0.1076 |
| H5 |
1.3969 |
0.6283 |
0.0372 |
|
0.8053 |
1.3029 |
0.0372 |
| H6 |
-1.3969 |
-0.6283 |
0.0372 |
|
-0.8053 |
-1.3029 |
0.0372 |
| H7 |
-1.3213 |
1.7799 |
-0.0657 |
|
1.5922 |
-1.5424 |
-0.0657 |
| H8 |
1.3213 |
-1.7799 |
-0.0657 |
|
-1.5922 |
1.5424 |
-0.0657 |
| H9 |
0.0069 |
2.5206 |
0.5656 |
|
2.4999 |
-0.3223 |
0.5656 |
| H10 |
-0.0069 |
-2.5206 |
0.5656 |
|
-2.4999 |
0.3223 |
0.5656 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3358 |
1.4073 |
2.4342 |
1.0835 |
2.1001 |
2.0254 |
2.5765 |
2.0259 |
3.1711 |
| C2 |
1.3358 |
| 2.4342 |
1.4073 |
2.1001 |
1.0835 |
2.5765 |
2.0254 |
3.1711 |
2.0259 |
| N3 |
1.4073 |
2.4342 |
| 3.7343 |
2.1019 |
2.6998 |
1.0098 |
3.9729 |
1.0093 |
4.4235 |
| N4 |
2.4342 |
1.4073 |
3.7343 |
| 2.6998 |
2.1019 |
3.9729 |
1.0098 |
4.4235 |
1.0093 |
| H5 |
1.0835 |
2.1001 |
2.1019 |
2.6998 |
| 3.0634 |
2.9539 |
2.4116 |
2.4066 |
3.4879 |
| H6 |
2.1001 |
1.0835 |
2.6998 |
2.1019 |
3.0634 |
| 2.4116 |
2.9539 |
3.4879 |
2.4066 |
| H7 |
2.0254 |
2.5765 |
1.0098 |
3.9729 |
2.9539 |
2.4116 |
| 4.4335 |
1.6466 |
4.5410 |
| H8 |
2.5765 |
2.0254 |
3.9729 |
1.0098 |
2.4116 |
2.9539 |
4.4335 |
| 4.5410 |
1.6466 |
| H9 |
2.0259 |
3.1711 |
1.0093 |
4.4235 |
2.4066 |
3.4879 |
1.6466 |
4.5410 |
| 5.0412 |
| H10 |
3.1711 |
2.0259 |
4.4235 |
1.0093 |
3.4879 |
2.4066 |
4.5410 |
1.6466 |
5.0412 |
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Maximum atom distance is 5.0412Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.072 |
|
C2 |
C1 |
N3 |
125.072 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.110 |
|
C1 |
N3 |
H7 |
112.806 |
|
C1 |
N3 |
H9 |
112.888 |
|
C2 |
C1 |
H5 |
120.110 |
|
C2 |
N4 |
H8 |
112.806 |
|
C2 |
N4 |
H10 |
112.888 |
|
N3 |
C1 |
H5 |
114.477 |
|
N4 |
C2 |
H6 |
114.477 |
|
H7 |
N3 |
H9 |
109.269 |
|
H8 |
N4 |
H10 |
109.269 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.