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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
B2PLYP=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.5097 |
0.7425 |
0.0000 |
|
1.6224 |
0.4452 |
0.0000 |
| C2 |
0.0000 |
0.8649 |
0.0000 |
|
0.5735 |
-0.6475 |
0.0000 |
| C3 |
0.7449 |
-0.4578 |
0.0000 |
|
-0.8612 |
-0.1512 |
0.0000 |
| N4 |
1.2807 |
-1.5374 |
0.0000 |
|
-1.9781 |
0.3017 |
0.0000 |
| H5 |
-1.7370 |
0.1208 |
0.8257 |
|
1.3803 |
1.0613 |
0.8257 |
| H6 |
-1.7370 |
0.1208 |
-0.8257 |
|
1.3803 |
1.0613 |
-0.8257 |
| H7 |
0.3036 |
1.4403 |
0.8967 |
|
0.7277 |
-1.2795 |
0.8967 |
| H8 |
0.3036 |
1.4403 |
-0.8967 |
|
0.7277 |
-1.2795 |
-0.8967 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.5147 |
2.5543 |
3.6034 |
1.0583 |
1.0583 |
2.1399 |
2.1399 |
| C2 |
1.5147 |
|
1.5181 |
2.7224 |
2.0622 |
2.0622 |
1.1078 |
1.1078 |
| C3 |
2.5543 |
1.5181 |
|
1.2052 |
2.6789 |
2.6789 |
2.1452 |
2.1452 |
| N4 |
3.6034 |
2.7224 |
1.2052 |
| 3.5409 |
3.5409 |
3.2597 |
3.2597 |
| H5 |
1.0583 |
2.0622 |
2.6789 |
3.5409 |
| 1.6514 |
2.4311 |
2.9786 |
| H6 |
1.0583 |
2.0622 |
2.6789 |
3.5409 |
1.6514 |
| 2.9786 |
2.4311 |
| H7 |
2.1399 |
1.1078 |
2.1452 |
3.2597 |
2.4311 |
2.9786 |
| 1.7934 |
| H8 |
2.1399 |
1.1078 |
2.1452 |
3.2597 |
2.9786 |
2.4311 |
1.7934 |
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Maximum atom distance is 3.6034Å
between atoms N1 and N4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.750 |
|
C2 |
C3 |
N4 |
177.008 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
108.371 |
|
N1 |
C2 |
H8 |
108.371 |
|
C2 |
N1 |
H5 |
105.162 |
|
C2 |
N1 |
H6 |
105.162 |
|
C3 |
C2 |
H7 |
108.544 |
|
C3 |
C2 |
H8 |
108.544 |
|
H5 |
N1 |
H6 |
102.560 |
|
H7 |
C2 |
H8 |
108.077 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.