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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=
CID/6-31G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3180 |
0.5917 |
0.0419 |
|
0.6281 |
0.2382 |
0.0419 |
| C2 |
-0.3180 |
-0.5917 |
0.0419 |
|
-0.6281 |
-0.2382 |
0.0419 |
| N3 |
-0.3180 |
1.8556 |
-0.0832 |
|
1.7983 |
-0.5573 |
-0.0832 |
| N4 |
0.3180 |
-1.8556 |
-0.0832 |
|
-1.7983 |
0.5573 |
-0.0832 |
| H5 |
1.4053 |
0.6378 |
0.0510 |
|
0.8155 |
1.3101 |
0.0510 |
| H6 |
-1.4053 |
-0.6378 |
0.0510 |
|
-0.8155 |
-1.3101 |
0.0510 |
| H7 |
-1.3108 |
1.8521 |
-0.2508 |
|
1.6654 |
-1.5410 |
-0.2508 |
| H8 |
1.3108 |
-1.8521 |
-0.2508 |
|
-1.6654 |
1.5410 |
-0.2508 |
| H9 |
-0.0084 |
2.5898 |
0.5310 |
|
2.5666 |
-0.3459 |
0.5310 |
| H10 |
0.0084 |
-2.5898 |
0.5310 |
|
-2.5666 |
0.3459 |
0.5310 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3435 |
1.4205 |
2.4505 |
1.0882 |
2.1169 |
2.0802 |
2.6539 |
2.0829 |
3.2337 |
| C2 |
1.3435 |
| 2.4505 |
1.4205 |
2.1169 |
1.0882 |
2.6539 |
2.0802 |
3.2337 |
2.0829 |
| N3 |
1.4205 |
2.4505 |
| 3.7654 |
2.1145 |
2.7234 |
1.0068 |
4.0532 |
1.0061 |
4.4995 |
| N4 |
2.4505 |
1.4205 |
3.7654 |
| 2.7234 |
2.1145 |
4.0532 |
1.0068 |
4.4995 |
1.0061 |
| H5 |
1.0882 |
2.1169 |
2.1145 |
2.7234 |
| 3.0864 |
2.9904 |
2.5099 |
2.4575 |
3.5495 |
| H6 |
2.1169 |
1.0882 |
2.7234 |
2.1145 |
3.0864 |
| 2.5099 |
2.9904 |
3.5495 |
2.4575 |
| H7 |
2.0802 |
2.6539 |
1.0068 |
4.0532 |
2.9904 |
2.5099 |
| 4.5380 |
1.6887 |
4.6991 |
| H8 |
2.6539 |
2.0802 |
4.0532 |
1.0068 |
2.5099 |
2.9904 |
4.5380 |
| 4.6991 |
1.6887 |
| H9 |
2.0829 |
3.2337 |
1.0061 |
4.4995 |
2.4575 |
3.5495 |
1.6887 |
4.6991 |
| 5.1796 |
| H10 |
3.2337 |
2.0829 |
4.4995 |
1.0061 |
3.5495 |
2.4575 |
4.6991 |
1.6887 |
5.1796 |
|
Maximum atom distance is 5.1796Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
124.870 |
|
C2 |
C1 |
N3 |
124.870 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.686 |
|
C1 |
N3 |
H7 |
116.943 |
|
C1 |
N3 |
H9 |
117.239 |
|
C2 |
C1 |
H5 |
120.686 |
|
C2 |
N4 |
H8 |
116.943 |
|
C2 |
N4 |
H10 |
117.239 |
|
N3 |
C1 |
H5 |
114.231 |
|
N4 |
C2 |
H6 |
114.231 |
|
H7 |
N3 |
H9 |
114.058 |
|
H8 |
N4 |
H10 |
114.058 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.