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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=
B3LYP/aug-cc-pVTZ
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3119 |
0.5894 |
0.0359 |
|
0.5449 |
0.3844 |
0.0359 |
| C2 |
-0.3119 |
-0.5894 |
0.0359 |
|
-0.5449 |
-0.3844 |
0.0359 |
| N3 |
-0.3119 |
1.8486 |
-0.1064 |
|
1.8733 |
-0.0743 |
-0.1064 |
| N4 |
0.3119 |
-1.8486 |
-0.1064 |
|
-1.8733 |
0.0743 |
-0.1064 |
| H5 |
1.3961 |
0.6337 |
0.0381 |
|
0.4510 |
1.4654 |
0.0381 |
| H6 |
-1.3961 |
-0.6337 |
0.0381 |
|
-0.4510 |
-1.4654 |
0.0381 |
| H7 |
-1.3203 |
1.8043 |
-0.0535 |
|
1.9575 |
-1.0801 |
-0.0535 |
| H8 |
1.3203 |
-1.8043 |
-0.0535 |
|
-1.9575 |
1.0801 |
-0.0535 |
| H9 |
0.0316 |
2.5414 |
0.5444 |
|
2.5168 |
0.3546 |
0.5444 |
| H10 |
-0.0316 |
-2.5414 |
0.5444 |
|
-2.5168 |
-0.3546 |
0.5444 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.3337 |
1.4125 |
2.4422 |
1.0851 |
2.1008 |
2.0367 |
2.5989 |
2.0366 |
3.1904 |
| C2 |
1.3337 |
| 2.4422 |
1.4125 |
2.1008 |
1.0851 |
2.5989 |
2.0367 |
3.1904 |
2.0366 |
| N3 |
1.4125 |
2.4422 |
| 3.7495 |
2.1010 |
2.7126 |
1.0107 |
4.0013 |
1.0107 |
4.4469 |
| N4 |
2.4422 |
1.4125 |
3.7495 |
| 2.7126 |
2.1010 |
4.0013 |
1.0107 |
4.4469 |
1.0107 |
| H5 |
1.0851 |
2.1008 |
2.1010 |
2.7126 |
| 3.0664 |
2.9593 |
2.4409 |
2.3995 |
3.5180 |
| H6 |
2.1008 |
1.0851 |
2.7126 |
2.1010 |
3.0664 |
| 2.4409 |
2.9593 |
3.5180 |
2.3995 |
| H7 |
2.0367 |
2.5989 |
1.0107 |
4.0013 |
2.9593 |
2.4409 |
| 4.4715 |
1.6518 |
4.5720 |
| H8 |
2.5989 |
2.0367 |
4.0013 |
1.0107 |
2.4409 |
2.9593 |
4.4715 |
| 4.5720 |
1.6518 |
| H9 |
2.0366 |
3.1904 |
1.0107 |
4.4469 |
2.3995 |
3.5180 |
1.6518 |
4.5720 |
| 5.0833 |
| H10 |
3.1904 |
2.0366 |
4.4469 |
1.0107 |
3.5180 |
2.3995 |
4.5720 |
1.6518 |
5.0833 |
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Maximum atom distance is 5.0833Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
125.545 |
|
C2 |
C1 |
N3 |
125.545 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
120.232 |
|
C1 |
N3 |
H7 |
113.344 |
|
C1 |
N3 |
H9 |
113.335 |
|
C2 |
C1 |
H5 |
120.232 |
|
C2 |
N4 |
H8 |
113.344 |
|
C2 |
N4 |
H10 |
113.335 |
|
N3 |
C1 |
H5 |
113.897 |
|
N4 |
C2 |
H6 |
113.897 |
|
H7 |
N3 |
H9 |
109.603 |
|
H8 |
N4 |
H10 |
109.603 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.