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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 C3H6N2 (3-Aminopropionitrile)
1A' CS
1910171554
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 INChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N
mPW1PW91/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
2.5638 |
-0.0861 |
0.8223 |
|
-2.5238 |
-0.4591 |
0.8223 |
H2 |
2.5638 |
-0.0861 |
-0.8223 |
|
-2.5238 |
-0.4591 |
-0.8223 |
N3 |
2.2159 |
-0.5631 |
0.0000 |
|
-2.2849 |
0.0808 |
0.0000 |
H4 |
0.4793 |
-1.2749 |
0.8761 |
|
-0.7386 |
1.1444 |
0.8761 |
H5 |
0.4793 |
-1.2749 |
-0.8761 |
|
-0.7386 |
1.1444 |
-0.8761 |
C6 |
0.7773 |
-0.6928 |
0.0000 |
|
-0.9065 |
0.5124 |
0.0000 |
H7 |
0.2689 |
1.2368 |
0.8810 |
|
-0.0007 |
-1.2657 |
0.8810 |
H8 |
0.2689 |
1.2368 |
-0.8810 |
|
-0.0007 |
-1.2657 |
-0.8810 |
C9 |
0.0000 |
0.6442 |
0.0000 |
|
0.1365 |
-0.6296 |
0.0000 |
N10 |
-2.5892 |
0.2566 |
0.0000 |
|
2.5848 |
0.2978 |
0.0000 |
C11 |
-1.4458 |
0.4476 |
0.0000 |
|
1.5078 |
-0.1311 |
0.0000 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
N3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
N10 |
C11 |
H1 |
| 1.6447 |
1.0124 |
2.4003 |
2.9399 |
2.0581 |
2.6495 |
3.1493 |
2.7897 |
5.2294 |
4.1277 |
H2 |
1.6447 |
|
1.0124 |
2.9399 |
2.4003 |
2.0581 |
3.1493 |
2.6495 |
2.7897 |
5.2294 |
4.1277 |
N3 |
1.0124 |
1.0124 |
| 2.0712 |
2.0712 |
1.4443 |
2.7941 |
2.7941 |
2.5234 |
4.8744 |
3.7986 |
H4 |
2.4003 |
2.9399 |
2.0712 |
| 1.7523 |
1.0933 |
2.5205 |
3.0726 |
2.1635 |
3.5396 |
2.7278 |
H5 |
2.9399 |
2.4003 |
2.0712 |
1.7523 |
|
1.0933 |
3.0726 |
2.5205 |
2.1635 |
3.5396 |
2.7278 |
C6 |
2.0581 |
2.0581 |
1.4443 |
1.0933 |
1.0933 |
| 2.1813 |
2.1813 |
1.5466 |
3.4978 |
2.4986 |
H7 |
2.6495 |
3.1493 |
2.7941 |
2.5205 |
3.0726 |
2.1813 |
| 1.7620 |
1.0953 |
3.1473 |
2.0830 |
H8 |
3.1493 |
2.6495 |
2.7941 |
3.0726 |
2.5205 |
2.1813 |
1.7620 |
|
1.0953 |
3.1473 |
2.0830 |
C9 |
2.7897 |
2.7897 |
2.5234 |
2.1635 |
2.1635 |
1.5466 |
1.0953 |
1.0953 |
| 2.6180 |
1.4591 |
N10 |
5.2294 |
5.2294 |
4.8744 |
3.5396 |
3.5396 |
3.4978 |
3.1473 |
3.1473 |
2.6180 |
|
1.1592 |
C11 |
4.1277 |
4.1277 |
3.7986 |
2.7278 |
2.7278 |
2.4986 |
2.0830 |
2.0830 |
1.4591 |
1.1592 |
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Maximum atom distance is 5.2294Å
between atoms H1 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N3 |
C6 |
C9 |
115.023 |
|
C6 |
C9 |
C11 |
112.428 |
C9 |
C11 |
N10 |
178.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N3 |
H2 |
108.639 |
|
H1 |
N3 |
C6 |
112.619 |
H2 |
N3 |
C6 |
112.619 |
|
N3 |
C6 |
H4 |
108.620 |
N3 |
C6 |
H5 |
108.620 |
|
H4 |
C6 |
H5 |
106.522 |
H4 |
C6 |
C9 |
108.863 |
|
H5 |
C6 |
C9 |
108.863 |
C6 |
C9 |
H7 |
110.141 |
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C6 |
C9 |
H8 |
110.141 |
H7 |
C9 |
H8 |
107.103 |
|
H7 |
C9 |
C11 |
108.430 |
H8 |
C9 |
C11 |
108.430 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.