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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
mPW1PW91/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.4471 |
0.7220 |
0.0000 |
|
1.5622 |
0.4183 |
0.0000 |
C2 |
0.0000 |
0.8240 |
0.0000 |
|
0.5461 |
-0.6171 |
0.0000 |
C3 |
0.7187 |
-0.4604 |
0.0000 |
|
-0.8434 |
-0.1315 |
0.0000 |
N4 |
1.2408 |
-1.4897 |
0.0000 |
|
-1.9165 |
0.2933 |
0.0000 |
H5 |
-1.7568 |
0.2011 |
0.8113 |
|
1.4488 |
1.0137 |
0.8113 |
H6 |
-1.7568 |
0.2011 |
-0.8113 |
|
1.4488 |
1.0137 |
-0.8113 |
H7 |
0.3224 |
1.3951 |
0.8755 |
|
0.6831 |
-1.2584 |
0.8755 |
H8 |
0.3224 |
1.3951 |
-0.8755 |
|
0.6831 |
-1.2584 |
-0.8755 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4507 |
2.4676 |
3.4809 |
1.0126 |
1.0126 |
2.0858 |
2.0858 |
C2 |
1.4507 |
|
1.4719 |
2.6255 |
2.0329 |
2.0329 |
1.0939 |
1.0939 |
C3 |
2.4676 |
1.4719 |
|
1.1541 |
2.6877 |
2.6877 |
2.0896 |
2.0896 |
N4 |
3.4809 |
2.6255 |
1.1541 |
| 3.5359 |
3.5359 |
3.1516 |
3.1516 |
H5 |
1.0126 |
2.0329 |
2.6877 |
3.5359 |
| 1.6225 |
2.3985 |
2.9315 |
H6 |
1.0126 |
2.0329 |
2.6877 |
3.5359 |
1.6225 |
| 2.9315 |
2.3985 |
H7 |
2.0858 |
1.0939 |
2.0896 |
3.1516 |
2.3985 |
2.9315 |
| 1.7509 |
H8 |
2.0858 |
1.0939 |
2.0896 |
3.1516 |
2.9315 |
2.3985 |
1.7509 |
|
Maximum atom distance is 3.5359Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.197 |
|
C2 |
C3 |
N4 |
177.666 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
109.313 |
|
N1 |
C2 |
H8 |
109.313 |
C2 |
N1 |
H5 |
109.952 |
|
C2 |
N1 |
H6 |
109.952 |
C3 |
C2 |
H7 |
108.161 |
|
C3 |
C2 |
H8 |
108.161 |
H5 |
N1 |
H6 |
106.479 |
|
H7 |
C2 |
H8 |
106.326 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.