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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 C2H8N2 (Ethylenediamine)
1Ag C2H
1910171554
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 INChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N
BLYP/6-31G**
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.3997 |
0.6662 |
0.0000 |
|
0.7249 |
0.2796 |
0.0000 |
C2 |
-0.3997 |
-0.6662 |
0.0000 |
|
-0.7249 |
-0.2796 |
0.0000 |
N3 |
-0.3997 |
1.9124 |
0.0000 |
|
1.8155 |
-0.7217 |
0.0000 |
N4 |
0.3997 |
-1.9124 |
0.0000 |
|
-1.8155 |
0.7217 |
0.0000 |
H5 |
1.0259 |
-1.9053 |
0.8157 |
|
-1.7012 |
1.3373 |
0.8157 |
H6 |
1.0259 |
-1.9053 |
-0.8157 |
|
-1.7012 |
1.3373 |
-0.8157 |
H7 |
-1.0259 |
1.9053 |
0.8157 |
|
1.7012 |
-1.3373 |
0.8157 |
H8 |
-1.0259 |
1.9053 |
-0.8157 |
|
1.7012 |
-1.3373 |
-0.8157 |
H9 |
-1.0630 |
-0.6894 |
-0.8847 |
|
-0.8615 |
-0.9290 |
-0.8847 |
H10 |
-1.0630 |
-0.6894 |
0.8847 |
|
-0.8615 |
-0.9290 |
0.8847 |
H11 |
1.0630 |
0.6894 |
-0.8847 |
|
0.8615 |
0.9290 |
-0.8847 |
H12 |
1.0630 |
0.6894 |
0.8847 |
|
0.8615 |
0.9290 |
0.8847 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5538 |
1.4806 |
2.5786 |
2.7695 |
2.7695 |
2.0574 |
2.0574 |
2.1817 |
2.1817 |
1.1059 |
1.1059 |
C2 |
1.5538 |
| 2.5786 |
1.4806 |
2.0574 |
2.0574 |
2.7695 |
2.7695 |
1.1059 |
1.1059 |
2.1817 |
2.1817 |
N3 |
1.4806 |
2.5786 |
| 3.9074 |
4.1560 |
4.1560 |
1.0283 |
1.0283 |
2.8270 |
2.8270 |
2.1018 |
2.1018 |
N4 |
2.5786 |
1.4806 |
3.9074 |
|
1.0283 |
1.0283 |
4.1560 |
4.1560 |
2.1018 |
2.1018 |
2.8270 |
2.8270 |
H5 |
2.7695 |
2.0574 |
4.1560 |
1.0283 |
| 1.6314 |
4.3279 |
4.6252 |
2.9551 |
2.4179 |
3.1025 |
2.5960 |
H6 |
2.7695 |
2.0574 |
4.1560 |
1.0283 |
1.6314 |
| 4.6252 |
4.3279 |
2.4179 |
2.9551 |
2.5960 |
3.1025 |
H7 |
2.0574 |
2.7695 |
1.0283 |
4.1560 |
4.3279 |
4.6252 |
| 1.6314 |
3.1025 |
2.5960 |
2.9551 |
2.4179 |
H8 |
2.0574 |
2.7695 |
1.0283 |
4.1560 |
4.6252 |
4.3279 |
1.6314 |
| 2.5960 |
3.1025 |
2.4179 |
2.9551 |
H9 |
2.1817 |
1.1059 |
2.8270 |
2.1018 |
2.9551 |
2.4179 |
3.1025 |
2.5960 |
| 1.7693 |
2.5340 |
3.0905 |
H10 |
2.1817 |
1.1059 |
2.8270 |
2.1018 |
2.4179 |
2.9551 |
2.5960 |
3.1025 |
1.7693 |
| 3.0905 |
2.5340 |
H11 |
1.1059 |
2.1817 |
2.1018 |
2.8270 |
3.1025 |
2.5960 |
2.9551 |
2.4179 |
2.5340 |
3.0905 |
| 1.7693 |
H12 |
1.1059 |
2.1817 |
2.1018 |
2.8270 |
2.5960 |
3.1025 |
2.4179 |
2.9551 |
3.0905 |
2.5340 |
1.7693 |
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Maximum atom distance is 4.6252Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
116.358 |
|
C2 |
C1 |
N3 |
116.358 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
109.061 |
|
C1 |
C2 |
H10 |
109.061 |
C1 |
N3 |
H7 |
108.844 |
|
C1 |
N3 |
H8 |
108.844 |
C2 |
C1 |
H11 |
109.061 |
|
C2 |
C1 |
H12 |
109.061 |
C2 |
N4 |
H5 |
108.844 |
|
C2 |
N4 |
H6 |
108.844 |
N3 |
C1 |
H11 |
107.826 |
|
N3 |
C1 |
H12 |
107.826 |
N4 |
C2 |
H9 |
107.826 |
|
N4 |
C2 |
H10 |
107.826 |
H5 |
N4 |
H6 |
104.974 |
|
H7 |
N3 |
H8 |
104.974 |
H9 |
C2 |
H10 |
106.246 |
|
H11 |
C1 |
H12 |
106.246 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.