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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3224 |
0.4244 |
0.0000 |
|
0.1548 |
-0.2828 |
0.4244 |
| H2 |
-1.2790 |
0.9754 |
0.0000 |
|
0.6142 |
-1.1219 |
0.9754 |
| N3 |
0.9181 |
1.1710 |
0.0000 |
|
-0.4409 |
0.8053 |
1.1710 |
| C4 |
-0.3224 |
-0.8848 |
0.7570 |
|
0.8189 |
0.0807 |
-0.8848 |
| C5 |
-0.3224 |
-0.8848 |
-0.7570 |
|
-0.5092 |
-0.6463 |
-0.8848 |
| H6 |
0.9485 |
1.7873 |
0.8215 |
|
0.2651 |
1.2265 |
1.7873 |
| H7 |
0.9485 |
1.7873 |
-0.8215 |
|
-1.1760 |
0.4375 |
1.7873 |
| H8 |
-1.2341 |
-1.1825 |
1.2841 |
|
1.7190 |
-0.4658 |
-1.1825 |
| H9 |
-1.2341 |
-1.1825 |
-1.2841 |
|
-0.5338 |
-1.6991 |
-1.1825 |
| H10 |
0.6132 |
-1.1555 |
1.2549 |
|
0.8063 |
1.1404 |
-1.1555 |
| H11 |
0.6132 |
-1.1555 |
-1.2549 |
|
-1.3952 |
-0.0647 |
-1.1555 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.1039 |
1.4478 |
1.5123 |
1.5123 |
2.0365 |
2.0365 |
2.2499 |
2.2499 |
2.2240 |
2.2240 |
| H2 |
1.1039 |
| 2.2058 |
2.2245 |
2.2245 |
2.5091 |
2.5091 |
2.5114 |
2.5114 |
3.1138 |
3.1138 |
| N3 |
1.4478 |
2.2058 |
| 2.5175 |
2.5175 |
1.0274 |
1.0274 |
3.4379 |
3.4379 |
2.6608 |
2.6608 |
| C4 |
1.5123 |
2.2245 |
2.5175 |
|
1.5141 |
2.9596 |
3.3536 |
1.0943 |
2.2552 |
1.0938 |
2.2352 |
| C5 |
1.5123 |
2.2245 |
2.5175 |
1.5141 |
| 3.3536 |
2.9596 |
2.2552 |
1.0943 |
2.2352 |
1.0938 |
| H6 |
2.0365 |
2.5091 |
1.0274 |
2.9596 |
3.3536 |
| 1.6429 |
3.7144 |
4.2446 |
2.9934 |
3.6171 |
| H7 |
2.0365 |
2.5091 |
1.0274 |
3.3536 |
2.9596 |
1.6429 |
| 4.2446 |
3.7144 |
3.6171 |
2.9934 |
| H8 |
2.2499 |
2.5114 |
3.4379 |
1.0943 |
2.2552 |
3.7144 |
4.2446 |
| 2.5682 |
1.8477 |
3.1400 |
| H9 |
2.2499 |
2.5114 |
3.4379 |
2.2552 |
1.0943 |
4.2446 |
3.7144 |
2.5682 |
| 3.1400 |
1.8477 |
| H10 |
2.2240 |
3.1138 |
2.6608 |
1.0938 |
2.2352 |
2.9934 |
3.6171 |
1.8477 |
3.1400 |
| 2.5097 |
| H11 |
2.2240 |
3.1138 |
2.6608 |
2.2352 |
1.0938 |
3.6171 |
2.9934 |
3.1400 |
1.8477 |
2.5097 |
|
Maximum atom distance is 4.2446Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
59.961 |
|
C1 |
C5 |
C4 |
59.961 |
|
N3 |
C1 |
C4 |
116.513 |
|
N3 |
C1 |
C5 |
116.513 |
|
C4 |
C1 |
C5 |
60.079 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
109.553 |
|
C1 |
N3 |
H7 |
109.553 |
|
C1 |
C4 |
H8 |
118.463 |
|
C1 |
C4 |
H10 |
116.238 |
|
C1 |
C5 |
H9 |
118.463 |
|
C1 |
C5 |
H11 |
116.238 |
|
H2 |
C1 |
N3 |
119.017 |
|
H2 |
C1 |
C4 |
115.599 |
|
H2 |
C1 |
C5 |
115.599 |
|
C4 |
C5 |
H9 |
118.791 |
|
C4 |
C5 |
H11 |
117.073 |
|
C5 |
C4 |
H8 |
118.791 |
|
C5 |
C4 |
H10 |
117.073 |
|
H6 |
N3 |
H7 |
106.175 |
|
H8 |
C4 |
H10 |
115.217 |
|
H9 |
C5 |
H11 |
115.217 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.