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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
B3PW91/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4510 |
0.7263 |
0.0000 |
|
-1.5670 |
-0.4214 |
0.0000 |
C2 |
0.0000 |
0.8261 |
0.0000 |
|
-0.5489 |
0.6173 |
0.0000 |
C3 |
0.7214 |
-0.4625 |
0.0000 |
|
0.8465 |
0.1337 |
0.0000 |
N4 |
1.2475 |
-1.4984 |
0.0000 |
|
1.9279 |
-0.2909 |
0.0000 |
H5 |
-1.7756 |
0.2141 |
0.8162 |
|
-1.4692 |
-1.0198 |
0.8162 |
H6 |
-1.7756 |
0.2141 |
-0.8162 |
|
-1.4692 |
-1.0198 |
-0.8162 |
H7 |
0.3238 |
1.3976 |
0.8811 |
|
-0.6867 |
1.2596 |
0.8811 |
H8 |
0.3238 |
1.3976 |
-0.8811 |
|
-0.6867 |
1.2596 |
-0.8811 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4545 |
2.4765 |
3.4973 |
1.0168 |
1.0168 |
2.0921 |
2.0921 |
C2 |
1.4545 |
|
1.4768 |
2.6381 |
2.0478 |
2.0478 |
1.0990 |
1.0990 |
C3 |
2.4765 |
1.4768 |
|
1.1618 |
2.7127 |
2.7127 |
2.0963 |
2.0963 |
N4 |
3.4973 |
2.6381 |
1.1618 |
| 3.5690 |
3.5690 |
3.1648 |
3.1648 |
H5 |
1.0168 |
2.0478 |
2.7127 |
3.5690 |
| 1.6324 |
2.4108 |
2.9476 |
H6 |
1.0168 |
2.0478 |
2.7127 |
3.5690 |
1.6324 |
| 2.9476 |
2.4108 |
H7 |
2.0921 |
1.0990 |
2.0963 |
3.1648 |
2.4108 |
2.9476 |
| 1.7622 |
H8 |
2.0921 |
1.0990 |
2.0963 |
3.1648 |
2.9476 |
2.4108 |
1.7622 |
|
Maximum atom distance is 3.5690Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.311 |
|
C2 |
C3 |
N4 |
177.681 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
109.244 |
|
N1 |
C2 |
H8 |
109.244 |
C2 |
N1 |
H5 |
110.669 |
|
C2 |
N1 |
H6 |
110.669 |
C3 |
C2 |
H7 |
108.049 |
|
C3 |
C2 |
H8 |
108.049 |
H5 |
N1 |
H6 |
106.781 |
|
H7 |
C2 |
H8 |
106.591 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.