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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
CCSD=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.4531 |
0.7273 |
0.0000 |
|
1.5696 |
0.4203 |
0.0000 |
| C2 |
0.0000 |
0.8277 |
0.0000 |
|
0.5493 |
-0.6191 |
0.0000 |
| C3 |
0.7195 |
-0.4675 |
0.0000 |
|
-0.8484 |
-0.1278 |
0.0000 |
| N4 |
1.2502 |
-1.4942 |
0.0000 |
|
-1.9268 |
0.2880 |
0.0000 |
| H5 |
-1.7692 |
0.2138 |
0.8136 |
|
1.4654 |
1.0142 |
0.8136 |
| H6 |
-1.7692 |
0.2138 |
-0.8136 |
|
1.4654 |
1.0142 |
-0.8136 |
| H7 |
0.3208 |
1.3896 |
0.8766 |
|
0.6822 |
-1.2524 |
0.8766 |
| H8 |
0.3208 |
1.3896 |
-0.8766 |
|
0.6822 |
-1.2524 |
-0.8766 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4565 |
2.4794 |
3.4989 |
1.0127 |
1.0127 |
2.0865 |
2.0865 |
| C2 |
1.4565 |
|
1.4816 |
2.6370 |
2.0418 |
2.0418 |
1.0895 |
1.0895 |
| C3 |
2.4794 |
1.4816 |
|
1.1558 |
2.7055 |
2.7055 |
2.0919 |
2.0919 |
| N4 |
3.4989 |
2.6370 |
1.1558 |
| 3.5632 |
3.5632 |
3.1541 |
3.1541 |
| H5 |
1.0127 |
2.0418 |
2.7055 |
3.5632 |
| 1.6272 |
2.3989 |
2.9338 |
| H6 |
1.0127 |
2.0418 |
2.7055 |
3.5632 |
1.6272 |
| 2.9338 |
2.3989 |
| H7 |
2.0865 |
1.0895 |
2.0919 |
3.1541 |
2.3989 |
2.9338 |
| 1.7532 |
| H8 |
2.0865 |
1.0895 |
2.0919 |
3.1541 |
2.9338 |
2.3989 |
1.7532 |
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Maximum atom distance is 3.5632Å
between atoms N4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.101 |
|
C2 |
C3 |
N4 |
178.282 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
109.225 |
|
N1 |
C2 |
H8 |
109.225 |
|
C2 |
N1 |
H5 |
110.269 |
|
C2 |
N1 |
H6 |
110.269 |
|
C3 |
C2 |
H7 |
107.930 |
|
C3 |
C2 |
H8 |
107.930 |
|
H5 |
N1 |
H6 |
106.913 |
|
H7 |
C2 |
H8 |
107.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.