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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/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4702 |
0.7180 |
0.0000 |
|
-1.5803 |
-0.4239 |
0.0000 |
| C2 |
0.0000 |
0.8283 |
0.0000 |
|
-0.5439 |
0.6247 |
0.0000 |
| C3 |
0.7343 |
-0.4582 |
0.0000 |
|
0.8547 |
0.1366 |
0.0000 |
| N4 |
1.2631 |
-1.4938 |
0.0000 |
|
1.9335 |
-0.2973 |
0.0000 |
| H5 |
-1.7900 |
0.2004 |
0.8197 |
|
-1.4816 |
-1.0243 |
0.8197 |
| H6 |
-1.7900 |
0.2004 |
-0.8197 |
|
-1.4816 |
-1.0243 |
-0.8197 |
| H7 |
0.3121 |
1.4049 |
0.8799 |
|
-0.6872 |
1.2645 |
0.8799 |
| H8 |
0.3121 |
1.4049 |
-0.8799 |
|
-0.6872 |
1.2645 |
-0.8799 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4743 |
2.4987 |
3.5161 |
1.0208 |
1.0208 |
2.1030 |
2.1030 |
| C2 |
1.4743 |
|
1.4813 |
2.6434 |
2.0665 |
2.0665 |
1.0973 |
1.0973 |
| C3 |
2.4987 |
1.4813 |
|
1.1628 |
2.7346 |
2.7346 |
2.1033 |
2.1033 |
| N4 |
3.5161 |
2.6434 |
1.1628 |
| 3.5866 |
3.5866 |
3.1751 |
3.1751 |
| H5 |
1.0208 |
2.0665 |
2.7346 |
3.5866 |
| 1.6395 |
2.4235 |
2.9595 |
| H6 |
1.0208 |
2.0665 |
2.7346 |
3.5866 |
1.6395 |
| 2.9595 |
2.4235 |
| H7 |
2.1030 |
1.0973 |
2.1033 |
3.1751 |
2.4235 |
2.9595 |
| 1.7598 |
| H8 |
2.1030 |
1.0973 |
2.1033 |
3.1751 |
2.9595 |
2.4235 |
1.7598 |
|
Maximum atom distance is 3.5866Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.427 |
|
C2 |
C3 |
N4 |
177.329 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
108.839 |
|
N1 |
C2 |
H8 |
108.839 |
|
C2 |
N1 |
H5 |
110.510 |
|
C2 |
N1 |
H6 |
110.510 |
|
C3 |
C2 |
H7 |
108.386 |
|
C3 |
C2 |
H8 |
108.386 |
|
H5 |
N1 |
H6 |
106.833 |
|
H7 |
C2 |
H8 |
106.615 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.