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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 NH2CH2CN (Aminoacetonitrile)
1A' CS
1910171554
InChI=1S/C2H4N2/c3-1-2-4/h1,3H2 INChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N
CCD/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4537 |
0.7355 |
0.0000 |
|
-1.5740 |
-0.4207 |
0.0000 |
C2 |
0.0000 |
0.8298 |
0.0000 |
|
-0.5531 |
0.6186 |
0.0000 |
C3 |
0.7197 |
-0.4719 |
0.0000 |
|
0.8511 |
0.1279 |
0.0000 |
N4 |
1.2548 |
-1.5073 |
0.0000 |
|
1.9401 |
-0.2873 |
0.0000 |
H5 |
-1.7833 |
0.2364 |
0.8172 |
|
-1.4870 |
-1.0124 |
0.8172 |
H6 |
-1.7833 |
0.2364 |
-0.8172 |
|
-1.4870 |
-1.0124 |
-0.8172 |
H7 |
0.3204 |
1.3914 |
0.8771 |
|
-0.6885 |
1.2508 |
0.8771 |
H8 |
0.3204 |
1.3914 |
-0.8771 |
|
-0.6885 |
1.2508 |
-0.8771 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4568 |
2.4863 |
3.5166 |
1.0126 |
1.0126 |
2.0850 |
2.0850 |
C2 |
1.4568 |
|
1.4875 |
2.6527 |
2.0494 |
2.0494 |
1.0897 |
1.0897 |
C3 |
2.4863 |
1.4875 |
|
1.1655 |
2.7267 |
2.7267 |
2.0978 |
2.0978 |
N4 |
3.5166 |
2.6527 |
1.1655 |
| 3.5971 |
3.5971 |
3.1694 |
3.1694 |
H5 |
1.0126 |
2.0494 |
2.7267 |
3.5971 |
| 1.6343 |
2.4007 |
2.9378 |
H6 |
1.0126 |
2.0494 |
2.7267 |
3.5971 |
1.6343 |
| 2.9378 |
2.4007 |
H7 |
2.0850 |
1.0897 |
2.0978 |
3.1694 |
2.4007 |
2.9378 |
| 1.7543 |
H8 |
2.0850 |
1.0897 |
2.0978 |
3.1694 |
2.9378 |
2.4007 |
1.7543 |
|
Maximum atom distance is 3.5971Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.222 |
|
C2 |
C3 |
N4 |
178.396 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
109.077 |
|
N1 |
C2 |
H8 |
109.077 |
C2 |
N1 |
H5 |
110.899 |
|
C2 |
N1 |
H6 |
110.899 |
C3 |
C2 |
H7 |
107.981 |
|
C3 |
C2 |
H8 |
107.981 |
H5 |
N1 |
H6 |
107.600 |
|
H7 |
C2 |
H8 |
107.213 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.