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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 NH2CCNH2 (Diaminoacetylene)
1A C2
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=PGAFCJWTBHYLDN-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-311G**
Point group is C2
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0027 |
0.6050 |
0.0518 |
|
0.6050 |
0.0518 |
-0.0056 |
C2 |
-0.0027 |
-0.6050 |
0.0518 |
|
-0.6050 |
0.0518 |
0.0056 |
N3 |
-0.0027 |
1.9560 |
-0.0834 |
|
1.9558 |
-0.0834 |
-0.0297 |
N4 |
0.0027 |
-1.9560 |
-0.0834 |
|
-1.9558 |
-0.0834 |
0.0297 |
H5 |
-0.3345 |
2.4636 |
0.7238 |
|
2.4587 |
0.7238 |
-0.3685 |
H6 |
0.8508 |
2.3507 |
-0.4513 |
|
2.3622 |
-0.4513 |
0.8182 |
H7 |
0.3345 |
-2.4636 |
0.7238 |
|
-2.4587 |
0.7238 |
0.3685 |
H8 |
-0.8508 |
-2.3507 |
-0.4513 |
|
-2.3622 |
-0.4513 |
-0.8182 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.2100 |
1.3578 |
2.5646 |
2.0048 |
2.0049 |
3.1588 |
3.1173 |
C2 |
1.2100 |
| 2.5646 |
1.3578 |
3.1588 |
3.1173 |
2.0048 |
2.0049 |
N3 |
1.3578 |
2.5646 |
| 3.9120 |
1.0095 |
1.0097 |
4.5053 |
4.4048 |
N4 |
2.5646 |
1.3578 |
3.9120 |
| 4.5053 |
4.4048 |
1.0095 |
1.0097 |
H5 |
2.0048 |
3.1588 |
1.0095 |
4.5053 |
| 1.6729 |
4.9723 |
4.9824 |
H6 |
2.0049 |
3.1173 |
1.0097 |
4.4048 |
1.6729 |
| 4.9824 |
4.9998 |
H7 |
3.1588 |
2.0048 |
4.5053 |
1.0095 |
4.9723 |
4.9824 |
| 1.6729 |
H8 |
3.1173 |
2.0049 |
4.4048 |
1.0097 |
4.9824 |
4.9998 |
1.6729 |
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Maximum atom distance is 4.9998Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N4 |
174.265 |
|
C2 |
C1 |
N3 |
174.265 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
114.958 |
|
C1 |
N3 |
H6 |
114.950 |
C2 |
N4 |
H7 |
114.958 |
|
C2 |
N4 |
H8 |
114.950 |
H5 |
N3 |
H6 |
111.880 |
|
H7 |
N4 |
H8 |
111.880 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.