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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
BLYP/6-31G(2df,p)
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0040 |
0.6089 |
0.0425 |
|
0.0424 |
0.0046 |
0.6089 |
| C2 |
-0.0040 |
-0.6089 |
0.0425 |
|
0.0426 |
-0.0034 |
-0.6089 |
| N3 |
-0.0040 |
1.9656 |
-0.0773 |
|
-0.0773 |
-0.0052 |
1.9656 |
| N4 |
0.0040 |
-1.9656 |
-0.0773 |
|
-0.0774 |
0.0028 |
-1.9656 |
| H5 |
-0.3397 |
2.4781 |
0.7367 |
|
0.7416 |
-0.3287 |
2.4781 |
| H6 |
0.8484 |
2.3811 |
-0.4505 |
|
-0.4631 |
0.8416 |
2.3811 |
| H7 |
0.3397 |
-2.4781 |
0.7367 |
|
0.7315 |
0.3506 |
-2.4781 |
| H8 |
-0.8484 |
-2.3811 |
-0.4505 |
|
-0.4378 |
-0.8550 |
-2.3811 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.2179 |
1.3620 |
2.5773 |
2.0233 |
2.0240 |
3.1819 |
3.1480 |
| C2 |
1.2179 |
| 2.5773 |
1.3620 |
3.1819 |
3.1480 |
2.0233 |
2.0240 |
| N3 |
1.3620 |
2.5773 |
| 3.9312 |
1.0188 |
1.0190 |
4.5307 |
4.4437 |
| N4 |
2.5773 |
1.3620 |
3.9312 |
| 4.5307 |
4.4437 |
1.0188 |
1.0190 |
| H5 |
2.0233 |
3.1819 |
1.0188 |
4.5307 |
| 1.6823 |
5.0026 |
5.0280 |
| H6 |
2.0240 |
3.1480 |
1.0190 |
4.4437 |
1.6823 |
| 5.0280 |
5.0555 |
| H7 |
3.1819 |
2.0233 |
4.5307 |
1.0188 |
5.0026 |
5.0280 |
| 1.6823 |
| H8 |
3.1480 |
2.0240 |
4.4437 |
1.0190 |
5.0280 |
5.0555 |
1.6823 |
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Maximum atom distance is 5.0555Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N4 |
174.902 |
|
C2 |
C1 |
N3 |
174.902 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H5 |
115.644 |
|
C1 |
N3 |
H6 |
115.689 |
|
C2 |
N4 |
H7 |
115.644 |
|
C2 |
N4 |
H8 |
115.689 |
|
H5 |
N3 |
H6 |
111.286 |
|
H7 |
N4 |
H8 |
111.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.