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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
HF/TZVP
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0001 |
0.5914 |
0.0489 |
|
0.5913 |
0.0489 |
-0.0089 |
| C2 |
0.0001 |
-0.5914 |
0.0489 |
|
-0.5913 |
0.0489 |
0.0089 |
| N3 |
0.0001 |
1.9384 |
-0.0803 |
|
1.9382 |
-0.0803 |
-0.0286 |
| N4 |
-0.0001 |
-1.9384 |
-0.0803 |
|
-1.9382 |
-0.0803 |
0.0286 |
| H5 |
-0.3352 |
2.4368 |
0.7133 |
|
2.4316 |
0.7133 |
-0.3713 |
| H6 |
0.8423 |
2.3251 |
-0.4443 |
|
2.3373 |
-0.4443 |
0.8077 |
| H7 |
0.3352 |
-2.4368 |
0.7133 |
|
-2.4316 |
0.7133 |
0.3713 |
| H8 |
-0.8423 |
-2.3251 |
-0.4443 |
|
-2.3373 |
-0.4443 |
-0.8077 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.1828 |
1.3532 |
2.5331 |
1.9898 |
1.9896 |
3.1184 |
3.0754 |
| C2 |
1.1828 |
| 2.5331 |
1.3532 |
3.1184 |
3.0754 |
1.9898 |
1.9896 |
| N3 |
1.3532 |
2.5331 |
| 3.8768 |
0.9954 |
0.9956 |
4.4592 |
4.3611 |
| N4 |
2.5331 |
1.3532 |
3.8768 |
| 4.4592 |
4.3611 |
0.9954 |
0.9956 |
| H5 |
1.9898 |
3.1184 |
0.9954 |
4.4592 |
| 1.6550 |
4.9196 |
4.9267 |
| H6 |
1.9896 |
3.0754 |
0.9956 |
4.3611 |
1.6550 |
| 4.9267 |
4.9458 |
| H7 |
3.1184 |
1.9898 |
4.4592 |
0.9954 |
4.9196 |
4.9267 |
| 1.6550 |
| H8 |
3.0754 |
1.9896 |
4.3611 |
0.9956 |
4.9267 |
4.9458 |
1.6550 |
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Maximum atom distance is 4.9458Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.521 |
|
C2 |
C1 |
N3 |
174.521 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
114.978 |
|
C1 |
N3 |
H6 |
114.940 |
|
C2 |
N4 |
H7 |
114.978 |
|
C2 |
N4 |
H8 |
114.940 |
|
H5 |
N3 |
H6 |
112.457 |
|
H7 |
N4 |
H8 |
112.457 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.