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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/CEP-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3326 |
0.6141 |
0.0590 |
|
0.6520 |
0.2501 |
0.0590 |
| C2 |
-0.3326 |
-0.6141 |
0.0590 |
|
-0.6520 |
-0.2501 |
0.0590 |
| N3 |
-0.3326 |
1.8978 |
-0.1005 |
|
1.8387 |
-0.5759 |
-0.1005 |
| N4 |
0.3326 |
-1.8978 |
-0.1005 |
|
-1.8387 |
0.5759 |
-0.1005 |
| H5 |
1.4330 |
0.6656 |
0.0554 |
|
0.8458 |
1.3346 |
0.0554 |
| H6 |
-1.4330 |
-0.6656 |
0.0554 |
|
-0.8458 |
-1.3346 |
0.0554 |
| H7 |
-1.3499 |
1.8677 |
-0.2079 |
|
1.6769 |
-1.5807 |
-0.2079 |
| H8 |
1.3499 |
-1.8677 |
-0.2079 |
|
-1.6769 |
1.5807 |
-0.2079 |
| H9 |
-0.0048 |
2.6559 |
0.5023 |
|
2.6328 |
-0.3492 |
0.5023 |
| H10 |
0.0048 |
-2.6559 |
0.5023 |
|
-2.6328 |
0.3492 |
0.5023 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3967 |
1.4546 |
2.5170 |
1.1017 |
2.1806 |
2.1151 |
2.6955 |
2.1165 |
3.3161 |
| C2 |
1.3967 |
| 2.5170 |
1.4546 |
2.1806 |
1.1017 |
2.6955 |
2.1151 |
3.3161 |
2.1165 |
| N3 |
1.4546 |
2.5170 |
| 3.8535 |
2.1587 |
2.7940 |
1.0234 |
4.1257 |
1.0225 |
4.6058 |
| N4 |
2.5170 |
1.4546 |
3.8535 |
| 2.7940 |
2.1587 |
4.1257 |
1.0234 |
4.6058 |
1.0225 |
| H5 |
1.1017 |
2.1806 |
2.1587 |
2.7940 |
| 3.1601 |
3.0429 |
2.5483 |
2.4957 |
3.6430 |
| H6 |
2.1806 |
1.1017 |
2.7940 |
2.1587 |
3.1601 |
| 2.5483 |
3.0429 |
3.6430 |
2.4957 |
| H7 |
2.1151 |
2.6955 |
1.0234 |
4.1257 |
3.0429 |
2.5483 |
| 4.6090 |
1.7131 |
4.7752 |
| H8 |
2.6955 |
2.1151 |
4.1257 |
1.0234 |
2.5483 |
3.0429 |
4.6090 |
| 4.7752 |
1.7131 |
| H9 |
2.1165 |
3.3161 |
1.0225 |
4.6058 |
2.4957 |
3.6430 |
1.7131 |
4.7752 |
| 5.3118 |
| H10 |
3.3161 |
2.1165 |
4.6058 |
1.0225 |
3.6430 |
2.4957 |
4.7752 |
1.7131 |
5.3118 |
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Maximum atom distance is 5.3118Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
123.936 |
|
C2 |
C1 |
N3 |
123.936 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
121.119 |
|
C1 |
N3 |
H7 |
116.111 |
|
C1 |
N3 |
H9 |
116.302 |
|
C2 |
C1 |
H5 |
121.119 |
|
C2 |
N4 |
H8 |
116.111 |
|
C2 |
N4 |
H10 |
116.302 |
|
N3 |
C1 |
H5 |
114.529 |
|
N4 |
C2 |
H6 |
114.529 |
|
H7 |
N3 |
H9 |
113.722 |
|
H8 |
N4 |
H10 |
113.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.