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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.5507 |
-0.0654 |
0.8194 |
|
2.5065 |
0.4771 |
0.8194 |
| H2 |
2.5507 |
-0.0654 |
-0.8194 |
|
2.5065 |
0.4771 |
-0.8194 |
| N3 |
2.2137 |
-0.5507 |
0.0000 |
|
2.2801 |
-0.0687 |
0.0000 |
| H4 |
0.4770 |
-1.2711 |
0.8739 |
|
0.7357 |
-1.1410 |
0.8739 |
| H5 |
0.4770 |
-1.2711 |
-0.8739 |
|
0.7357 |
-1.1410 |
-0.8739 |
| C6 |
0.7726 |
-0.6914 |
0.0000 |
|
0.9016 |
-0.5119 |
0.0000 |
| H7 |
0.2637 |
1.2297 |
0.8801 |
|
-0.0031 |
1.2577 |
0.8801 |
| H8 |
0.2637 |
1.2297 |
-0.8801 |
|
-0.0031 |
1.2577 |
-0.8801 |
| C9 |
0.0000 |
0.6421 |
0.0000 |
|
-0.1362 |
0.6275 |
0.0000 |
| N10 |
-2.5760 |
0.2452 |
0.0000 |
|
-2.5694 |
-0.3067 |
0.0000 |
| C11 |
-1.4470 |
0.4413 |
0.0000 |
|
-1.5077 |
0.1244 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
N3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
N10 |
C11 |
| H1 |
| 1.6389 |
1.0103 |
2.3994 |
2.9362 |
2.0555 |
2.6289 |
3.1298 |
2.7709 |
5.2011 |
4.1121 |
| H2 |
1.6389 |
|
1.0103 |
2.9362 |
2.3994 |
2.0555 |
3.1298 |
2.6289 |
2.7709 |
5.2011 |
4.1121 |
| N3 |
1.0103 |
1.0103 |
| 2.0734 |
2.0734 |
1.4480 |
2.7834 |
2.7834 |
2.5146 |
4.8554 |
3.7927 |
| H4 |
2.3994 |
2.9362 |
2.0734 |
| 1.7479 |
1.0896 |
2.5099 |
3.0621 |
2.1568 |
3.5191 |
2.7199 |
| H5 |
2.9362 |
2.3994 |
2.0734 |
1.7479 |
|
1.0896 |
3.0621 |
2.5099 |
2.1568 |
3.5191 |
2.7199 |
| C6 |
2.0555 |
2.0555 |
1.4480 |
1.0896 |
1.0896 |
| 2.1736 |
2.1736 |
1.5412 |
3.4772 |
2.4919 |
| H7 |
2.6289 |
3.1298 |
2.7834 |
2.5099 |
3.0621 |
2.1736 |
| 1.7602 |
1.0906 |
3.1318 |
2.0791 |
| H8 |
3.1298 |
2.6289 |
2.7834 |
3.0621 |
2.5099 |
2.1736 |
1.7602 |
|
1.0906 |
3.1318 |
2.0791 |
| C9 |
2.7709 |
2.7709 |
2.5146 |
2.1568 |
2.1568 |
1.5412 |
1.0906 |
1.0906 |
| 2.6064 |
1.4609 |
| N10 |
5.2011 |
5.2011 |
4.8554 |
3.5191 |
3.5191 |
3.4772 |
3.1318 |
3.1318 |
2.6064 |
|
1.1459 |
| C11 |
4.1121 |
4.1121 |
3.7927 |
2.7199 |
2.7199 |
2.4919 |
2.0791 |
2.0791 |
1.4609 |
1.1459 |
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Maximum atom distance is 5.2011Å
between atoms H1 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N3 |
C6 |
C9 |
114.508 |
|
C6 |
C9 |
C11 |
112.184 |
|
C9 |
C11 |
N10 |
178.049 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N3 |
H2 |
108.412 |
|
H1 |
N3 |
C6 |
112.251 |
|
H2 |
N3 |
C6 |
112.251 |
|
N3 |
C6 |
H4 |
108.766 |
|
N3 |
C6 |
H5 |
108.766 |
|
H4 |
C6 |
H5 |
106.664 |
|
H4 |
C6 |
C9 |
108.925 |
|
H5 |
C6 |
C9 |
108.925 |
|
C6 |
C9 |
H7 |
110.181 |
|
C6 |
C9 |
H8 |
110.181 |
|
H7 |
C9 |
H8 |
107.604 |
|
H7 |
C9 |
C11 |
108.275 |
|
H8 |
C9 |
C11 |
108.275 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.