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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=
B2PLYP=FULL/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3150 |
0.5926 |
0.0406 |
|
0.6283 |
0.2360 |
0.0406 |
| C2 |
-0.3150 |
-0.5926 |
0.0406 |
|
-0.6283 |
-0.2360 |
0.0406 |
| N3 |
-0.3150 |
1.8524 |
-0.1093 |
|
1.7963 |
-0.5513 |
-0.1093 |
| N4 |
0.3150 |
-1.8524 |
-0.1093 |
|
-1.7963 |
0.5513 |
-0.1093 |
| H5 |
1.4002 |
0.6396 |
0.0405 |
|
0.8148 |
1.3060 |
0.0405 |
| H6 |
-1.4002 |
-0.6396 |
0.0405 |
|
-0.8148 |
-1.3060 |
0.0405 |
| H7 |
-1.3258 |
1.7943 |
-0.0858 |
|
1.6083 |
-1.5461 |
-0.0858 |
| H8 |
1.3258 |
-1.7943 |
-0.0858 |
|
-1.6083 |
1.5461 |
-0.0858 |
| H9 |
0.0004 |
2.5367 |
0.5672 |
|
2.5156 |
-0.3268 |
0.5672 |
| H10 |
-0.0004 |
-2.5367 |
0.5672 |
|
-2.5156 |
0.3268 |
0.5672 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3423 |
1.4165 |
2.4496 |
1.0862 |
2.1119 |
2.0377 |
2.5952 |
2.0386 |
3.1890 |
| C2 |
1.3423 |
| 2.4496 |
1.4165 |
2.1119 |
1.0862 |
2.5952 |
2.0377 |
3.1890 |
2.0386 |
| N3 |
1.4165 |
2.4496 |
| 3.7581 |
2.1061 |
2.7221 |
1.0127 |
3.9989 |
1.0126 |
4.4521 |
| N4 |
2.4496 |
1.4165 |
3.7581 |
| 2.7221 |
2.1061 |
3.9989 |
1.0127 |
4.4521 |
1.0126 |
| H5 |
1.0862 |
2.1119 |
2.1061 |
2.7221 |
| 3.0787 |
2.9632 |
2.4383 |
2.4158 |
3.5111 |
| H6 |
2.1119 |
1.0862 |
2.7221 |
2.1061 |
3.0787 |
| 2.4383 |
2.9632 |
3.5111 |
2.4158 |
| H7 |
2.0377 |
2.5952 |
1.0127 |
3.9989 |
2.9632 |
2.4383 |
| 4.4619 |
1.6542 |
4.5761 |
| H8 |
2.5952 |
2.0377 |
3.9989 |
1.0127 |
2.4383 |
2.9632 |
4.4619 |
| 4.5761 |
1.6542 |
| H9 |
2.0386 |
3.1890 |
1.0126 |
4.4521 |
2.4158 |
3.5111 |
1.6542 |
4.5761 |
| 5.0734 |
| H10 |
3.1890 |
2.0386 |
4.4521 |
1.0126 |
3.5111 |
2.4158 |
4.5761 |
1.6542 |
5.0734 |
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Maximum atom distance is 5.0734Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.207 |
|
C2 |
C1 |
N3 |
125.207 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.472 |
|
C1 |
N3 |
H7 |
112.980 |
|
C1 |
N3 |
H9 |
113.063 |
|
C2 |
C1 |
H5 |
120.472 |
|
C2 |
N4 |
H8 |
112.980 |
|
C2 |
N4 |
H10 |
113.063 |
|
N3 |
C1 |
H5 |
113.948 |
|
N4 |
C2 |
H6 |
113.948 |
|
H7 |
N3 |
H9 |
109.521 |
|
H8 |
N4 |
H10 |
109.521 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.