|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H6N2 (3-Aminopropionitrile)
1A' CS
1910171554
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 INChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N
HSEh1PBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.5384 |
-0.0649 |
0.8160 |
|
-2.4943 |
-0.4760 |
0.8160 |
| H2 |
2.5384 |
-0.0649 |
-0.8160 |
|
-2.4943 |
-0.4760 |
-0.8160 |
| N3 |
2.2092 |
-0.5633 |
0.0000 |
|
-2.2785 |
0.0810 |
0.0000 |
| H4 |
0.4710 |
-1.2749 |
0.8737 |
|
-0.7311 |
1.1457 |
0.8737 |
| H5 |
0.4710 |
-1.2749 |
-0.8737 |
|
-0.7311 |
1.1457 |
-0.8737 |
| C6 |
0.7719 |
-0.6936 |
0.0000 |
|
-0.9017 |
0.5137 |
0.0000 |
| H7 |
0.2723 |
1.2296 |
0.8794 |
|
-0.0048 |
-1.2594 |
0.8794 |
| H8 |
0.2723 |
1.2296 |
-0.8794 |
|
-0.0048 |
-1.2594 |
-0.8794 |
| C9 |
0.0000 |
0.6394 |
0.0000 |
|
0.1359 |
-0.6248 |
0.0000 |
| N10 |
-2.5741 |
0.2576 |
0.0000 |
|
2.5701 |
0.2953 |
0.0000 |
| C11 |
-1.4401 |
0.4477 |
0.0000 |
|
1.5024 |
-0.1314 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
N10 |
C11 |
| H1 |
| 1.6319 |
1.0112 |
2.3962 |
2.9315 |
2.0449 |
2.6105 |
3.1121 |
2.7578 |
5.1873 |
4.0936 |
| H2 |
1.6319 |
|
1.0112 |
2.9315 |
2.3962 |
2.0449 |
3.1121 |
2.6105 |
2.7578 |
5.1873 |
4.0936 |
| N3 |
1.0112 |
1.0112 |
| 2.0715 |
2.0715 |
1.4432 |
2.7819 |
2.7819 |
2.5154 |
4.8533 |
3.7868 |
| H4 |
2.3962 |
2.9315 |
2.0715 |
| 1.7474 |
1.0917 |
2.5123 |
3.0635 |
2.1563 |
3.5192 |
2.7172 |
| H5 |
2.9315 |
2.3962 |
2.0715 |
1.7474 |
|
1.0917 |
3.0635 |
2.5123 |
2.1563 |
3.5192 |
2.7172 |
| C6 |
2.0449 |
2.0449 |
1.4432 |
1.0917 |
1.0917 |
| 2.1729 |
2.1729 |
1.5404 |
3.4786 |
2.4891 |
| H7 |
2.6105 |
3.1121 |
2.7819 |
2.5123 |
3.0635 |
2.1729 |
| 1.7587 |
1.0935 |
3.1338 |
2.0778 |
| H8 |
3.1121 |
2.6105 |
2.7819 |
3.0635 |
2.5123 |
2.1729 |
1.7587 |
|
1.0935 |
3.1338 |
2.0778 |
| C9 |
2.7578 |
2.7578 |
2.5154 |
2.1563 |
2.1563 |
1.5404 |
1.0935 |
1.0935 |
| 2.6023 |
1.4528 |
| N10 |
5.1873 |
5.1873 |
4.8533 |
3.5192 |
3.5192 |
3.4786 |
3.1338 |
3.1338 |
2.6023 |
|
1.1498 |
| C11 |
4.0936 |
4.0936 |
3.7868 |
2.7172 |
2.7172 |
2.4891 |
2.0778 |
2.0778 |
1.4528 |
1.1498 |
|
Maximum atom distance is 5.1873Å
between atoms H1 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C6 |
C9 |
114.894 |
|
C6 |
C9 |
C11 |
112.493 |
|
C9 |
C11 |
N10 |
178.064 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
107.586 |
|
H1 |
N3 |
C6 |
111.637 |
|
H2 |
N3 |
C6 |
111.637 |
|
N3 |
C6 |
H4 |
108.822 |
|
N3 |
C6 |
H5 |
108.822 |
|
H4 |
C6 |
H5 |
106.322 |
|
H4 |
C6 |
C9 |
108.821 |
|
H5 |
C6 |
C9 |
108.821 |
|
C6 |
C9 |
H7 |
110.015 |
|
C6 |
C9 |
H8 |
110.015 |
|
H7 |
C9 |
H8 |
107.058 |
|
H7 |
C9 |
C11 |
108.547 |
|
H8 |
C9 |
C11 |
108.547 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.