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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
QCISD(T)=FULL/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4662 |
0.7374 |
0.0000 |
|
1.5856 |
0.4235 |
0.0000 |
| C2 |
0.0000 |
0.8415 |
0.0000 |
|
0.5593 |
-0.6288 |
0.0000 |
| C3 |
0.7273 |
-0.4672 |
0.0000 |
|
-0.8539 |
-0.1343 |
0.0000 |
| N4 |
1.2582 |
-1.5200 |
0.0000 |
|
-1.9503 |
0.2995 |
0.0000 |
| H5 |
-1.7745 |
0.2057 |
0.8173 |
|
1.4626 |
1.0256 |
0.8173 |
| H6 |
-1.7745 |
0.2057 |
-0.8173 |
|
1.4626 |
1.0256 |
-0.8173 |
| H7 |
0.3205 |
1.4105 |
0.8884 |
|
0.6980 |
-1.2669 |
0.8884 |
| H8 |
0.3205 |
1.4105 |
-0.8884 |
|
0.6980 |
-1.2669 |
-0.8884 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4698 |
2.5025 |
3.5381 |
1.0226 |
1.0226 |
2.1058 |
2.1058 |
| C2 |
1.4698 |
|
1.4973 |
2.6758 |
2.0545 |
2.0545 |
1.1026 |
1.1026 |
| C3 |
2.5025 |
1.4973 |
|
1.1791 |
2.7165 |
2.7165 |
2.1167 |
2.1167 |
| N4 |
3.5381 |
2.6758 |
1.1791 |
| 3.5837 |
3.5837 |
3.2025 |
3.2025 |
| H5 |
1.0226 |
2.0545 |
2.7165 |
3.5837 |
| 1.6345 |
2.4177 |
2.9580 |
| H6 |
1.0226 |
2.0545 |
2.7165 |
3.5837 |
1.6345 |
| 2.9580 |
2.4177 |
| H7 |
2.1058 |
1.1026 |
2.1167 |
3.2025 |
2.4177 |
2.9580 |
| 1.7768 |
| H8 |
2.1058 |
1.1026 |
2.1167 |
3.2025 |
2.9580 |
2.4177 |
1.7768 |
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Maximum atom distance is 3.5837Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.999 |
|
C2 |
C3 |
N4 |
177.701 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
109.057 |
|
N1 |
C2 |
H8 |
109.057 |
|
C2 |
N1 |
H5 |
109.729 |
|
C2 |
N1 |
H6 |
109.729 |
|
C3 |
C2 |
H7 |
108.051 |
|
C3 |
C2 |
H8 |
108.051 |
|
H5 |
N1 |
H6 |
106.112 |
|
H7 |
C2 |
H8 |
107.364 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.