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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
HF/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
H1 |
2.5407 |
-0.0594 |
0.8088 |
|
2.4977 |
0.4691 |
0.8088 |
H2 |
2.5407 |
-0.0594 |
-0.8088 |
|
2.4977 |
0.4691 |
-0.8088 |
N3 |
2.2106 |
-0.5410 |
0.0000 |
|
2.2747 |
-0.0706 |
0.0000 |
H4 |
0.4861 |
-1.2682 |
0.8683 |
|
0.7386 |
-1.1397 |
0.8683 |
H5 |
0.4861 |
-1.2682 |
-0.8683 |
|
0.7386 |
-1.1397 |
-0.8683 |
C6 |
0.7752 |
-0.6906 |
0.0000 |
|
0.9016 |
-0.5147 |
0.0000 |
H7 |
0.2548 |
1.2247 |
0.8737 |
|
-0.0048 |
1.2509 |
0.8737 |
H8 |
0.2548 |
1.2247 |
-0.8737 |
|
-0.0048 |
1.2509 |
-0.8737 |
C9 |
0.0000 |
0.6377 |
0.0000 |
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-0.1323 |
0.6238 |
0.0000 |
N10 |
-2.5666 |
0.2480 |
0.0000 |
|
-2.5622 |
-0.2899 |
0.0000 |
C11 |
-1.4537 |
0.4291 |
0.0000 |
|
-1.5111 |
0.1181 |
0.0000 |
Atom - Atom Distances (Å)
|
H1 |
H2 |
N3 |
H4 |
H5 |
C6 |
H7 |
H8 |
C9 |
N10 |
C11 |
H1 |
| 1.6175 |
0.9975 |
2.3846 |
2.9146 |
2.0420 |
2.6227 |
3.1153 |
2.7559 |
5.1801 |
4.1046 |
H2 |
1.6175 |
|
0.9975 |
2.9146 |
2.3846 |
2.0420 |
3.1153 |
2.6227 |
2.7559 |
5.1801 |
4.1046 |
N3 |
0.9975 |
0.9975 |
| 2.0631 |
2.0631 |
1.4431 |
2.7760 |
2.7760 |
2.5052 |
4.8419 |
3.7905 |
H4 |
2.3846 |
2.9146 |
2.0631 |
| 1.7365 |
1.0822 |
2.5036 |
3.0500 |
2.1500 |
3.5173 |
2.7198 |
H5 |
2.9146 |
2.3846 |
2.0631 |
1.7365 |
|
1.0822 |
3.0500 |
2.5036 |
2.1500 |
3.5173 |
2.7198 |
C6 |
2.0420 |
2.0420 |
1.4431 |
1.0822 |
1.0822 |
| 2.1685 |
2.1685 |
1.5379 |
3.4711 |
2.4943 |
H7 |
2.6227 |
3.1153 |
2.7760 |
2.5036 |
3.0500 |
2.1685 |
| 1.7474 |
1.0830 |
3.1109 |
2.0773 |
H8 |
3.1153 |
2.6227 |
2.7760 |
3.0500 |
2.5036 |
2.1685 |
1.7474 |
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1.0830 |
3.1109 |
2.0773 |
C9 |
2.7559 |
2.7559 |
2.5052 |
2.1500 |
2.1500 |
1.5379 |
1.0830 |
1.0830 |
| 2.5960 |
1.4686 |
N10 |
5.1801 |
5.1801 |
4.8419 |
3.5173 |
3.5173 |
3.4711 |
3.1109 |
3.1109 |
2.5960 |
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1.1275 |
C11 |
4.1046 |
4.1046 |
3.7905 |
2.7198 |
2.7198 |
2.4943 |
2.0773 |
2.0773 |
1.4686 |
1.1275 |
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Maximum atom distance is 5.1801Å
between atoms H1 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N3 |
C6 |
C9 |
114.320 |
|
C6 |
C9 |
C11 |
112.103 |
C9 |
C11 |
N10 |
178.925 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N3 |
H2 |
108.341 |
|
H1 |
N3 |
C6 |
112.286 |
H2 |
N3 |
C6 |
112.286 |
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N3 |
C6 |
H4 |
108.726 |
N3 |
C6 |
H5 |
108.726 |
|
H4 |
C6 |
H5 |
106.706 |
H4 |
C6 |
C9 |
109.046 |
|
H5 |
C6 |
C9 |
109.046 |
C6 |
C9 |
H7 |
110.460 |
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C6 |
C9 |
H8 |
110.460 |
H7 |
C9 |
H8 |
107.558 |
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H7 |
C9 |
C11 |
108.052 |
H8 |
C9 |
C11 |
108.052 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.