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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
MP4/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4606 |
0.7301 |
0.0000 |
|
-1.5748 |
-0.4314 |
0.0000 |
| C2 |
0.0000 |
0.8399 |
0.0000 |
|
-0.5607 |
0.6253 |
0.0000 |
| C3 |
0.7264 |
-0.4585 |
0.0000 |
|
0.8469 |
0.1435 |
0.0000 |
| N4 |
1.2520 |
-1.5167 |
0.0000 |
|
1.9447 |
-0.2935 |
0.0000 |
| H5 |
-1.7621 |
0.1966 |
0.8174 |
|
-1.4432 |
-1.0299 |
0.8174 |
| H6 |
-1.7621 |
0.1966 |
-0.8174 |
|
-1.4432 |
-1.0299 |
-0.8174 |
| H7 |
0.3127 |
1.4126 |
0.8822 |
|
-0.7101 |
1.2606 |
0.8822 |
| H8 |
0.3127 |
1.4126 |
-0.8822 |
|
-0.7101 |
1.2606 |
-0.8822 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4647 |
2.4891 |
3.5223 |
1.0215 |
1.0215 |
2.0950 |
2.0950 |
| C2 |
1.4647 |
|
1.4877 |
2.6686 |
2.0462 |
2.0462 |
1.0974 |
1.0974 |
| C3 |
2.4891 |
1.4877 |
|
1.1816 |
2.6999 |
2.6999 |
2.1096 |
2.1096 |
| N4 |
3.5223 |
2.6686 |
1.1816 |
| 3.5621 |
3.5621 |
3.2003 |
3.2003 |
| H5 |
1.0215 |
2.0462 |
2.6999 |
3.5621 |
| 1.6347 |
2.4058 |
2.9449 |
| H6 |
1.0215 |
2.0462 |
2.6999 |
3.5621 |
1.6347 |
| 2.9449 |
2.4058 |
| H7 |
2.0950 |
1.0974 |
2.1096 |
3.2003 |
2.4058 |
2.9449 |
| 1.7645 |
| H8 |
2.0950 |
1.0974 |
2.1096 |
3.2003 |
2.9449 |
2.4058 |
1.7645 |
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Maximum atom distance is 3.5621Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.925 |
|
C2 |
C3 |
N4 |
177.189 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
108.865 |
|
N1 |
C2 |
H8 |
108.865 |
|
C2 |
N1 |
H5 |
109.479 |
|
C2 |
N1 |
H6 |
109.479 |
|
C3 |
C2 |
H7 |
108.442 |
|
C3 |
C2 |
H8 |
108.442 |
|
H5 |
N1 |
H6 |
106.284 |
|
H7 |
C2 |
H8 |
107.021 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.