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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=
MP2/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3160 |
0.5923 |
0.0359 |
|
0.6284 |
0.2362 |
0.0359 |
| C2 |
-0.3160 |
-0.5923 |
0.0359 |
|
-0.6284 |
-0.2362 |
0.0359 |
| N3 |
-0.3160 |
1.8512 |
-0.1130 |
|
1.7943 |
-0.5543 |
-0.1130 |
| N4 |
0.3160 |
-1.8512 |
-0.1130 |
|
-1.7943 |
0.5543 |
-0.1130 |
| H5 |
1.4001 |
0.6348 |
0.0352 |
|
0.8116 |
1.3056 |
0.0352 |
| H6 |
-1.4001 |
-0.6348 |
0.0352 |
|
-0.8116 |
-1.3056 |
0.0352 |
| H7 |
-1.3238 |
1.7636 |
-0.0614 |
|
1.5763 |
-1.5420 |
-0.0614 |
| H8 |
1.3238 |
-1.7636 |
-0.0614 |
|
-1.5763 |
1.5420 |
-0.0614 |
| H9 |
-0.0190 |
2.5044 |
0.6018 |
|
2.4806 |
-0.3449 |
0.6018 |
| H10 |
0.0190 |
-2.5044 |
0.6018 |
|
-2.4806 |
0.3449 |
0.6018 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3426 |
1.4165 |
2.4480 |
1.0849 |
2.1096 |
2.0175 |
2.5642 |
2.0221 |
3.1620 |
| C2 |
1.3426 |
| 2.4480 |
1.4165 |
2.1096 |
1.0849 |
2.5642 |
2.0175 |
3.1620 |
2.0221 |
| N3 |
1.4165 |
2.4480 |
| 3.7559 |
2.1087 |
2.7161 |
1.0129 |
3.9697 |
1.0129 |
4.4266 |
| N4 |
2.4480 |
1.4165 |
3.7559 |
| 2.7161 |
2.1087 |
3.9697 |
1.0129 |
4.4266 |
1.0129 |
| H5 |
1.0849 |
2.1096 |
2.1087 |
2.7161 |
| 3.0746 |
2.9501 |
2.4016 |
2.4147 |
3.4761 |
| H6 |
2.1096 |
1.0849 |
2.7161 |
2.1087 |
3.0746 |
| 2.4016 |
2.9501 |
3.4761 |
2.4147 |
| H7 |
2.0175 |
2.5642 |
1.0129 |
3.9697 |
2.9501 |
2.4016 |
| 4.4103 |
1.6404 |
4.5232 |
| H8 |
2.5642 |
2.0175 |
3.9697 |
1.0129 |
2.4016 |
2.9501 |
4.4103 |
| 4.5232 |
1.6404 |
| H9 |
2.0221 |
3.1620 |
1.0129 |
4.4266 |
2.4147 |
3.4761 |
1.6404 |
4.5232 |
| 5.0090 |
| H10 |
3.1620 |
2.0221 |
4.4266 |
1.0129 |
3.4761 |
2.4147 |
4.5232 |
1.6404 |
5.0090 |
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Maximum atom distance is 5.0090Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.037 |
|
C2 |
C1 |
N3 |
125.037 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.327 |
|
C1 |
N3 |
H7 |
111.207 |
|
C1 |
N3 |
H9 |
111.605 |
|
C2 |
C1 |
H5 |
120.327 |
|
C2 |
N4 |
H8 |
111.207 |
|
C2 |
N4 |
H10 |
111.605 |
|
N3 |
C1 |
H5 |
114.264 |
|
N4 |
C2 |
H6 |
114.264 |
|
H7 |
N3 |
H9 |
108.148 |
|
H8 |
N4 |
H10 |
108.148 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.