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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 C3H7N (Cyclopropylamine)
1A' C1
1910171554
InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2 INChIKey=HTJDQJBWANPRPF-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5235 |
0.0000 |
|
0.0000 |
0.0000 |
0.5235 |
| H2 |
-0.4044 |
1.5260 |
0.0000 |
|
0.3696 |
-0.1640 |
1.5260 |
| N3 |
1.4279 |
0.3826 |
0.0000 |
|
-1.3052 |
0.5790 |
0.3826 |
| C4 |
-0.7864 |
-0.5032 |
0.7512 |
|
0.4143 |
-1.0056 |
-0.5032 |
| C5 |
-0.7864 |
-0.5032 |
-0.7512 |
|
1.0235 |
0.3678 |
-0.5032 |
| H6 |
1.8285 |
0.8135 |
0.8070 |
|
-1.9987 |
0.0038 |
0.8135 |
| H7 |
1.8285 |
0.8135 |
-0.8070 |
|
-1.3443 |
1.4791 |
0.8135 |
| H8 |
-1.6794 |
-0.1915 |
1.2633 |
|
1.0229 |
-1.8358 |
-0.1915 |
| H9 |
-1.6794 |
-0.1915 |
-1.2633 |
|
2.0474 |
0.4739 |
-0.1915 |
| H10 |
-0.2261 |
-1.2753 |
1.2458 |
|
-0.2984 |
-1.2305 |
-1.2753 |
| H11 |
-0.2261 |
-1.2753 |
-1.2458 |
|
0.7119 |
1.0471 |
-1.2753 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0810 |
1.4348 |
1.4956 |
1.4956 |
2.0196 |
2.0196 |
2.2199 |
2.2199 |
2.1997 |
2.1997 |
| H2 |
1.0810 |
| 2.1598 |
2.1973 |
2.1973 |
2.4789 |
2.4789 |
2.4843 |
2.4843 |
3.0710 |
3.0710 |
| N3 |
1.4348 |
2.1598 |
| 2.5004 |
2.5004 |
0.9987 |
0.9987 |
3.4031 |
3.4031 |
2.6526 |
2.6526 |
| C4 |
1.4956 |
2.1973 |
2.5004 |
|
1.5024 |
2.9283 |
3.3166 |
1.0756 |
2.2255 |
1.0745 |
2.2131 |
| C5 |
1.4956 |
2.1973 |
2.5004 |
1.5024 |
| 3.3166 |
2.9283 |
2.2255 |
1.0756 |
2.2131 |
1.0745 |
| H6 |
2.0196 |
2.4789 |
0.9987 |
2.9283 |
3.3166 |
| 1.6140 |
3.6775 |
4.1955 |
2.9627 |
3.5775 |
| H7 |
2.0196 |
2.4789 |
0.9987 |
3.3166 |
2.9283 |
1.6140 |
| 4.1955 |
3.6775 |
3.5775 |
2.9627 |
| H8 |
2.2199 |
2.4843 |
3.4031 |
1.0756 |
2.2255 |
3.6775 |
4.1955 |
| 2.5267 |
1.8130 |
3.0955 |
| H9 |
2.2199 |
2.4843 |
3.4031 |
2.2255 |
1.0756 |
4.1955 |
3.6775 |
2.5267 |
| 3.0955 |
1.8130 |
| H10 |
2.1997 |
3.0710 |
2.6526 |
1.0745 |
2.2131 |
2.9627 |
3.5775 |
1.8130 |
3.0955 |
| 2.4916 |
| H11 |
2.1997 |
3.0710 |
2.6526 |
2.2131 |
1.0745 |
3.5775 |
2.9627 |
3.0955 |
1.8130 |
2.4916 |
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Maximum atom distance is 4.1955Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
59.849 |
|
C1 |
C5 |
C4 |
59.849 |
|
N3 |
C1 |
C4 |
117.120 |
|
N3 |
C1 |
C5 |
117.120 |
|
C4 |
C1 |
C5 |
60.301 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
110.907 |
|
C1 |
N3 |
H7 |
110.907 |
|
C1 |
C4 |
H8 |
118.476 |
|
C1 |
C4 |
H10 |
116.762 |
|
C1 |
C5 |
H9 |
118.476 |
|
C1 |
C5 |
H11 |
116.762 |
|
H2 |
C1 |
N3 |
117.602 |
|
H2 |
C1 |
C4 |
116.101 |
|
H2 |
C1 |
C5 |
116.101 |
|
C4 |
C5 |
H9 |
118.434 |
|
C4 |
C5 |
H11 |
117.405 |
|
C5 |
C4 |
H8 |
118.434 |
|
C5 |
C4 |
H10 |
117.405 |
|
H6 |
N3 |
H7 |
107.804 |
|
H8 |
C4 |
H10 |
114.958 |
|
H9 |
C5 |
H11 |
114.958 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.