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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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Geometry for H2NCHCHNH2 (diaminoethylene)
1A C2
1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=
MP2=FULL/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3155 |
0.5917 |
0.0357 |
|
0.5456 |
0.3899 |
0.0357 |
| C2 |
-0.3155 |
-0.5917 |
0.0357 |
|
-0.5456 |
-0.3899 |
0.0357 |
| N3 |
-0.3155 |
1.8494 |
-0.1124 |
|
1.8748 |
-0.0720 |
-0.1124 |
| N4 |
0.3155 |
-1.8494 |
-0.1124 |
|
-1.8748 |
0.0720 |
-0.1124 |
| H5 |
1.3986 |
0.6338 |
0.0351 |
|
0.4463 |
1.4693 |
0.0351 |
| H6 |
-1.3986 |
-0.6338 |
0.0351 |
|
-0.4463 |
-1.4693 |
0.0351 |
| H7 |
-1.3225 |
1.7633 |
-0.0623 |
|
1.9205 |
-1.0817 |
-0.0623 |
| H8 |
1.3225 |
-1.7633 |
-0.0623 |
|
-1.9205 |
1.0817 |
-0.0623 |
| H9 |
-0.0181 |
2.5031 |
0.6004 |
|
2.4842 |
0.3080 |
0.6004 |
| H10 |
0.0181 |
-2.5031 |
0.6004 |
|
-2.4842 |
-0.3080 |
0.6004 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3411 |
1.4149 |
2.4456 |
1.0840 |
2.1072 |
2.0162 |
2.5631 |
2.0208 |
3.1600 |
| C2 |
1.3411 |
| 2.4456 |
1.4149 |
2.1072 |
1.0840 |
2.5631 |
2.0162 |
3.1600 |
2.0208 |
| N3 |
1.4149 |
2.4456 |
| 3.7523 |
2.1066 |
2.7132 |
1.0119 |
3.9670 |
1.0119 |
4.4231 |
| N4 |
2.4456 |
1.4149 |
3.7523 |
| 2.7132 |
2.1066 |
3.9670 |
1.0119 |
4.4231 |
1.0119 |
| H5 |
1.0840 |
2.1072 |
2.1066 |
2.7132 |
| 3.0711 |
2.9478 |
2.4003 |
2.4126 |
3.4736 |
| H6 |
2.1072 |
1.0840 |
2.7132 |
2.1066 |
3.0711 |
| 2.4003 |
2.9478 |
3.4736 |
2.4126 |
| H7 |
2.0162 |
2.5631 |
1.0119 |
3.9670 |
2.9478 |
2.4003 |
| 4.4082 |
1.6395 |
4.5209 |
| H8 |
2.5631 |
2.0162 |
3.9670 |
1.0119 |
2.4003 |
2.9478 |
4.4082 |
| 4.5209 |
1.6395 |
| H9 |
2.0208 |
3.1600 |
1.0119 |
4.4231 |
2.4126 |
3.4736 |
1.6395 |
4.5209 |
| 5.0064 |
| H10 |
3.1600 |
2.0208 |
4.4231 |
1.0119 |
3.4736 |
2.4126 |
4.5209 |
1.6395 |
5.0064 |
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Maximum atom distance is 5.0064Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.068 |
|
C2 |
C1 |
N3 |
125.068 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.293 |
|
C1 |
N3 |
H7 |
111.282 |
|
C1 |
N3 |
H9 |
111.680 |
|
C2 |
C1 |
H5 |
120.293 |
|
C2 |
N4 |
H8 |
111.282 |
|
C2 |
N4 |
H10 |
111.680 |
|
N3 |
C1 |
H5 |
114.270 |
|
N4 |
C2 |
H6 |
114.270 |
|
H7 |
N3 |
H9 |
108.215 |
|
H8 |
N4 |
H10 |
108.215 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.