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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=
HSEh1PBE/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3145 |
0.5942 |
0.0504 |
|
0.6293 |
0.2365 |
0.0504 |
| C2 |
-0.3145 |
-0.5942 |
0.0504 |
|
-0.6293 |
-0.2365 |
0.0504 |
| N3 |
-0.3145 |
1.8395 |
-0.0761 |
|
1.7847 |
-0.5456 |
-0.0761 |
| N4 |
0.3145 |
-1.8395 |
-0.0761 |
|
-1.7847 |
0.5456 |
-0.0761 |
| H5 |
1.4022 |
0.6374 |
0.0639 |
|
0.8103 |
1.3098 |
0.0639 |
| H6 |
-1.4022 |
-0.6374 |
0.0639 |
|
-0.8103 |
-1.3098 |
0.0639 |
| H7 |
-1.3034 |
1.8668 |
-0.2571 |
|
1.6862 |
-1.5299 |
-0.2571 |
| H8 |
1.3034 |
-1.8668 |
-0.2571 |
|
-1.6862 |
1.5299 |
-0.2571 |
| H9 |
0.0611 |
2.6266 |
0.4237 |
|
2.6131 |
-0.2730 |
0.4237 |
| H10 |
-0.0611 |
-2.6266 |
0.4237 |
|
-2.6131 |
0.2730 |
0.4237 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3446 |
1.4009 |
2.4370 |
1.0886 |
2.1128 |
2.0813 |
2.6700 |
2.0819 |
3.2641 |
| C2 |
1.3446 |
| 2.4370 |
1.4009 |
2.1128 |
1.0886 |
2.6700 |
2.0813 |
3.2641 |
2.0819 |
| N3 |
1.4009 |
2.4370 |
| 3.7324 |
2.1004 |
2.7088 |
1.0057 |
4.0481 |
1.0052 |
4.5011 |
| N4 |
2.4370 |
1.4009 |
3.7324 |
| 2.7088 |
2.1004 |
4.0481 |
1.0057 |
4.5011 |
1.0052 |
| H5 |
1.0886 |
2.1128 |
2.1004 |
2.7088 |
| 3.0805 |
2.9891 |
2.5266 |
2.4259 |
3.5950 |
| H6 |
2.1128 |
1.0886 |
2.7088 |
2.1004 |
3.0805 |
| 2.5266 |
2.9891 |
3.5950 |
2.4259 |
| H7 |
2.0813 |
2.6700 |
1.0057 |
4.0481 |
2.9891 |
2.5266 |
| 4.5536 |
1.7037 |
4.7115 |
| H8 |
2.6700 |
2.0813 |
4.0481 |
1.0057 |
2.5266 |
2.9891 |
4.5536 |
| 4.7115 |
1.7037 |
| H9 |
2.0819 |
3.2641 |
1.0052 |
4.5011 |
2.4259 |
3.5950 |
1.7037 |
4.7115 |
| 5.2546 |
| H10 |
3.2641 |
2.0819 |
4.5011 |
1.0052 |
3.5950 |
2.4259 |
4.7115 |
1.7037 |
5.2546 |
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Maximum atom distance is 5.2546Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.145 |
|
C2 |
C1 |
N3 |
125.145 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.163 |
|
C1 |
N3 |
H7 |
118.811 |
|
C1 |
N3 |
H9 |
118.908 |
|
C2 |
C1 |
H5 |
120.163 |
|
C2 |
N4 |
H8 |
118.811 |
|
C2 |
N4 |
H10 |
118.908 |
|
N3 |
C1 |
H5 |
114.486 |
|
N4 |
C2 |
H6 |
114.486 |
|
H7 |
N3 |
H9 |
115.825 |
|
H8 |
N4 |
H10 |
115.825 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.