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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
B2PLYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4540 |
0.7248 |
0.0000 |
|
-1.5675 |
-0.4272 |
0.0000 |
C2 |
0.0000 |
0.8327 |
0.0000 |
|
-0.5544 |
0.6213 |
0.0000 |
C3 |
0.7256 |
-0.4583 |
0.0000 |
|
0.8465 |
0.1411 |
0.0000 |
N4 |
1.2457 |
-1.5046 |
0.0000 |
|
1.9312 |
-0.2933 |
0.0000 |
H5 |
-1.7630 |
0.2040 |
0.8139 |
|
-1.4513 |
-1.0215 |
0.8139 |
H6 |
-1.7630 |
0.2040 |
-0.8139 |
|
-1.4513 |
-1.0215 |
-0.8139 |
H7 |
0.3154 |
1.4021 |
0.8764 |
|
-0.6982 |
1.2562 |
0.8764 |
H8 |
0.3154 |
1.4021 |
-0.8764 |
|
-0.6982 |
1.2562 |
-0.8764 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4580 |
2.4800 |
3.5013 |
1.0144 |
1.0144 |
2.0875 |
2.0875 |
C2 |
1.4580 |
|
1.4809 |
2.6485 |
2.0410 |
2.0410 |
1.0917 |
1.0917 |
C3 |
2.4800 |
1.4809 |
|
1.1684 |
2.7008 |
2.7008 |
2.0971 |
2.0971 |
N4 |
3.5013 |
2.6485 |
1.1684 |
| 3.5544 |
3.5544 |
3.1753 |
3.1753 |
H5 |
1.0144 |
2.0410 |
2.7008 |
3.5544 |
| 1.6277 |
2.3998 |
2.9346 |
H6 |
1.0144 |
2.0410 |
2.7008 |
3.5544 |
1.6277 |
| 2.9346 |
2.3998 |
H7 |
2.0875 |
1.0917 |
2.0971 |
3.1753 |
2.3998 |
2.9346 |
| 1.7528 |
H8 |
2.0875 |
1.0917 |
2.0971 |
3.1753 |
2.9346 |
2.3998 |
1.7528 |
|
Maximum atom distance is 3.5544Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.097 |
|
C2 |
C3 |
N4 |
177.095 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
109.066 |
|
N1 |
C2 |
H8 |
109.066 |
C2 |
N1 |
H5 |
109.980 |
|
C2 |
N1 |
H6 |
109.980 |
C3 |
C2 |
H7 |
108.253 |
|
C3 |
C2 |
H8 |
108.253 |
H5 |
N1 |
H6 |
106.698 |
|
H7 |
C2 |
H8 |
106.791 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.