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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
B3LYP/STO-3G
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.4135 |
0.6728 |
0.0000 |
|
0.7334 |
0.2928 |
0.0000 |
C2 |
-0.4135 |
-0.6728 |
0.0000 |
|
-0.7334 |
-0.2928 |
0.0000 |
N3 |
-0.4135 |
1.9469 |
0.0000 |
|
1.8479 |
-0.7392 |
0.0000 |
N4 |
0.4135 |
-1.9469 |
0.0000 |
|
-1.8479 |
0.7392 |
0.0000 |
H5 |
1.0754 |
-1.8366 |
0.8245 |
|
-1.6264 |
1.3727 |
0.8245 |
H6 |
1.0754 |
-1.8366 |
-0.8245 |
|
-1.6264 |
1.3727 |
-0.8245 |
H7 |
-1.0754 |
1.8366 |
0.8245 |
|
1.6264 |
-1.3727 |
0.8245 |
H8 |
-1.0754 |
1.8366 |
-0.8245 |
|
1.6264 |
-1.3727 |
-0.8245 |
H9 |
-1.0654 |
-0.6981 |
0.8944 |
|
-0.8695 |
-0.9308 |
0.8944 |
H10 |
-1.0654 |
-0.6981 |
-0.8944 |
|
-0.8695 |
-0.9308 |
-0.8944 |
H11 |
1.0654 |
0.6981 |
0.8944 |
|
0.8695 |
0.9308 |
0.8944 |
H12 |
1.0654 |
0.6981 |
-0.8944 |
|
0.8695 |
0.9308 |
-0.8944 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.5794 |
1.5189 |
2.6197 |
2.7231 |
2.7231 |
2.0618 |
2.0618 |
2.2060 |
2.2060 |
1.1071 |
1.1071 |
C2 |
1.5794 |
| 2.6197 |
1.5189 |
2.0618 |
2.0618 |
2.7231 |
2.7231 |
1.1071 |
1.1071 |
2.2060 |
2.2060 |
N3 |
1.5189 |
2.6197 |
| 3.9806 |
4.1486 |
4.1486 |
1.0631 |
1.0631 |
2.8672 |
2.8672 |
2.1322 |
2.1322 |
N4 |
2.6197 |
1.5189 |
3.9806 |
|
1.0631 |
1.0631 |
4.1486 |
4.1486 |
2.1322 |
2.1322 |
2.8672 |
2.8672 |
H5 |
2.7231 |
2.0618 |
4.1486 |
1.0631 |
| 1.6491 |
4.2566 |
4.5649 |
2.4257 |
2.9722 |
2.5357 |
3.0626 |
H6 |
2.7231 |
2.0618 |
4.1486 |
1.0631 |
1.6491 |
| 4.5649 |
4.2566 |
2.9722 |
2.4257 |
3.0626 |
2.5357 |
H7 |
2.0618 |
2.7231 |
1.0631 |
4.1486 |
4.2566 |
4.5649 |
| 1.6491 |
2.5357 |
3.0626 |
2.4257 |
2.9722 |
H8 |
2.0618 |
2.7231 |
1.0631 |
4.1486 |
4.5649 |
4.2566 |
1.6491 |
| 3.0626 |
2.5357 |
2.9722 |
2.4257 |
H9 |
2.2060 |
1.1071 |
2.8672 |
2.1322 |
2.4257 |
2.9722 |
2.5357 |
3.0626 |
| 1.7888 |
2.5475 |
3.1128 |
H10 |
2.2060 |
1.1071 |
2.8672 |
2.1322 |
2.9722 |
2.4257 |
3.0626 |
2.5357 |
1.7888 |
| 3.1128 |
2.5475 |
H11 |
1.1071 |
2.2060 |
2.1322 |
2.8672 |
2.5357 |
3.0626 |
2.4257 |
2.9722 |
2.5475 |
3.1128 |
| 1.7888 |
H12 |
1.1071 |
2.2060 |
2.1322 |
2.8672 |
3.0626 |
2.5357 |
2.9722 |
2.4257 |
3.1128 |
2.5475 |
1.7888 |
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Maximum atom distance is 4.5649Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
115.442 |
|
C2 |
C1 |
N3 |
115.442 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H9 |
109.135 |
|
C1 |
C2 |
H10 |
109.135 |
C1 |
N3 |
H7 |
104.596 |
|
C1 |
N3 |
H8 |
104.596 |
C2 |
C1 |
H11 |
109.135 |
|
C2 |
C1 |
H12 |
109.135 |
C2 |
N4 |
H5 |
104.596 |
|
C2 |
N4 |
H6 |
104.596 |
N3 |
C1 |
H11 |
107.543 |
|
N3 |
C1 |
H12 |
107.543 |
N4 |
C2 |
H9 |
107.543 |
|
N4 |
C2 |
H10 |
107.543 |
H5 |
N4 |
H6 |
101.715 |
|
H7 |
N3 |
H8 |
101.715 |
H9 |
C2 |
H10 |
107.784 |
|
H11 |
C1 |
H12 |
107.784 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.