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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
wB97X-D/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4474 |
0.7330 |
0.0000 |
|
1.5674 |
0.4189 |
0.0000 |
| C2 |
0.0000 |
0.8242 |
0.0000 |
|
0.5496 |
-0.6142 |
0.0000 |
| C3 |
0.7193 |
-0.4720 |
0.0000 |
|
-0.8508 |
-0.1279 |
0.0000 |
| N4 |
1.2488 |
-1.5022 |
0.0000 |
|
-1.9323 |
0.2867 |
0.0000 |
| H5 |
-1.7898 |
0.2475 |
0.8209 |
|
1.4989 |
1.0090 |
0.8209 |
| H6 |
-1.7898 |
0.2475 |
-0.8209 |
|
1.4989 |
1.0090 |
-0.8209 |
| H7 |
0.3271 |
1.3882 |
0.8780 |
|
0.6819 |
-1.2526 |
0.8780 |
| H8 |
0.3271 |
1.3882 |
-0.8780 |
|
0.6819 |
-1.2526 |
-0.8780 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4503 |
2.4792 |
3.5022 |
1.0133 |
1.0133 |
2.0855 |
2.0855 |
| C2 |
1.4503 |
|
1.4824 |
2.6403 |
2.0518 |
2.0518 |
1.0936 |
1.0936 |
| C3 |
2.4792 |
1.4824 |
|
1.1583 |
2.7362 |
2.7362 |
2.0940 |
2.0940 |
| N4 |
3.5022 |
2.6403 |
1.1583 |
| 3.6012 |
3.6012 |
3.1583 |
3.1583 |
| H5 |
1.0133 |
2.0518 |
2.7362 |
3.6012 |
| 1.6417 |
2.4054 |
2.9442 |
| H6 |
1.0133 |
2.0518 |
2.7362 |
3.6012 |
1.6417 |
| 2.9442 |
2.4054 |
| H7 |
2.0855 |
1.0936 |
2.0940 |
3.1583 |
2.4054 |
2.9442 |
| 1.7559 |
| H8 |
2.0855 |
1.0936 |
2.0940 |
3.1583 |
2.9442 |
2.4054 |
1.7559 |
|
Maximum atom distance is 3.6012Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.424 |
|
C2 |
C3 |
N4 |
178.177 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
109.327 |
|
N1 |
C2 |
H8 |
109.327 |
|
C2 |
N1 |
H5 |
111.552 |
|
C2 |
N1 |
H6 |
111.552 |
|
C3 |
C2 |
H7 |
107.808 |
|
C3 |
C2 |
H8 |
107.808 |
|
H5 |
N1 |
H6 |
108.210 |
|
H7 |
C2 |
H8 |
106.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.