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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
BLYP/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4670 |
0.7067 |
0.0000 |
|
-1.5684 |
-0.4380 |
0.0000 |
C2 |
0.0000 |
0.8382 |
0.0000 |
|
-0.5535 |
0.6295 |
0.0000 |
C3 |
0.7526 |
-0.4537 |
0.0000 |
|
0.8648 |
0.1562 |
0.0000 |
N4 |
1.2639 |
-1.5242 |
0.0000 |
|
1.9556 |
-0.3101 |
0.0000 |
H5 |
-1.8523 |
0.2834 |
0.8470 |
|
-1.5782 |
-1.0102 |
0.8470 |
H6 |
-1.8523 |
0.2834 |
-0.8470 |
|
-1.5782 |
-1.0102 |
-0.8470 |
H7 |
0.3054 |
1.4243 |
0.8837 |
|
-0.7110 |
1.2713 |
0.8837 |
H8 |
0.3054 |
1.4243 |
-0.8837 |
|
-0.7110 |
1.2713 |
-0.8837 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4729 |
2.5047 |
3.5263 |
1.0223 |
1.0223 |
2.1066 |
2.1066 |
C2 |
1.4729 |
|
1.4951 |
2.6792 |
2.1110 |
2.1110 |
1.1035 |
1.1035 |
C3 |
2.5047 |
1.4951 |
|
1.1863 |
2.8366 |
2.8366 |
2.1231 |
2.1231 |
N4 |
3.5263 |
2.6792 |
1.1863 |
| 3.7007 |
3.7007 |
3.2238 |
3.2238 |
H5 |
1.0223 |
2.1110 |
2.8366 |
3.7007 |
| 1.6941 |
2.4410 |
2.9921 |
H6 |
1.0223 |
2.1110 |
2.8366 |
3.7007 |
1.6941 |
| 2.9921 |
2.4410 |
H7 |
2.1066 |
1.1035 |
2.1231 |
3.2238 |
2.4410 |
2.9921 |
| 1.7674 |
H8 |
2.1066 |
1.1035 |
2.1231 |
3.2238 |
2.9921 |
2.4410 |
1.7674 |
|
Maximum atom distance is 3.7007Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.100 |
|
C2 |
C3 |
N4 |
175.306 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
108.851 |
|
N1 |
C2 |
H8 |
108.851 |
C2 |
N1 |
H5 |
114.350 |
|
C2 |
N1 |
H6 |
114.350 |
C3 |
C2 |
H7 |
108.637 |
|
C3 |
C2 |
H8 |
108.637 |
H5 |
N1 |
H6 |
111.906 |
|
H7 |
C2 |
H8 |
106.420 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.