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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=
mPW1PW91/cc-pVDZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3108 |
0.5939 |
0.0328 |
|
0.5496 |
0.3839 |
0.0328 |
| C2 |
-0.3108 |
-0.5939 |
0.0328 |
|
-0.5496 |
-0.3839 |
0.0328 |
| N3 |
-0.3108 |
1.8500 |
-0.1129 |
|
1.8745 |
-0.0729 |
-0.1129 |
| N4 |
0.3108 |
-1.8500 |
-0.1129 |
|
-1.8745 |
0.0729 |
-0.1129 |
| H5 |
1.4057 |
0.6362 |
0.0351 |
|
0.4522 |
1.4753 |
0.0351 |
| H6 |
-1.4057 |
-0.6362 |
0.0351 |
|
-0.4522 |
-1.4753 |
0.0351 |
| H7 |
-1.3226 |
1.7775 |
-0.0337 |
|
1.9313 |
-1.0857 |
-0.0337 |
| H8 |
1.3226 |
-1.7775 |
-0.0337 |
|
-1.9313 |
1.0857 |
-0.0337 |
| H9 |
0.0090 |
2.5112 |
0.5924 |
|
2.4896 |
0.3284 |
0.5924 |
| H10 |
-0.0090 |
-2.5112 |
0.5924 |
|
-2.4896 |
-0.3284 |
0.5924 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3407 |
1.4090 |
2.4483 |
1.0957 |
2.1118 |
2.0182 |
2.5791 |
2.0199 |
3.1713 |
| C2 |
1.3407 |
| 2.4483 |
1.4090 |
2.1118 |
1.0957 |
2.5791 |
2.0182 |
3.1713 |
2.0199 |
| N3 |
1.4090 |
2.4483 |
| 3.7518 |
2.1075 |
2.7207 |
1.0174 |
3.9790 |
1.0183 |
4.4281 |
| N4 |
2.4483 |
1.4090 |
3.7518 |
| 2.7207 |
2.1075 |
3.9790 |
1.0174 |
4.4281 |
1.0183 |
| H5 |
1.0957 |
2.1118 |
2.1075 |
2.7207 |
| 3.0860 |
2.9582 |
2.4161 |
2.4035 |
3.4954 |
| H6 |
2.1118 |
1.0957 |
2.7207 |
2.1075 |
3.0860 |
| 2.4161 |
2.9582 |
3.4954 |
2.4035 |
| H7 |
2.0182 |
2.5791 |
1.0174 |
3.9790 |
2.9582 |
2.4161 |
| 4.4311 |
1.6442 |
4.5288 |
| H8 |
2.5791 |
2.0182 |
3.9790 |
1.0174 |
2.4161 |
2.9582 |
4.4311 |
| 4.5288 |
1.6442 |
| H9 |
2.0199 |
3.1713 |
1.0183 |
4.4281 |
2.4035 |
3.4954 |
1.6442 |
4.5288 |
| 5.0224 |
| H10 |
3.1713 |
2.0199 |
4.4281 |
1.0183 |
3.4954 |
2.4035 |
4.5288 |
1.6442 |
5.0224 |
|
Maximum atom distance is 5.0224Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.820 |
|
C2 |
C1 |
N3 |
125.820 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.837 |
|
C1 |
N3 |
H7 |
111.540 |
|
C1 |
N3 |
H9 |
111.634 |
|
C2 |
C1 |
H5 |
119.837 |
|
C2 |
N4 |
H8 |
111.540 |
|
C2 |
N4 |
H10 |
111.634 |
|
N3 |
C1 |
H5 |
113.997 |
|
N4 |
C2 |
H6 |
113.997 |
|
H7 |
N3 |
H9 |
107.738 |
|
H8 |
N4 |
H10 |
107.738 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.