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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
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.3229 |
0.4204 |
0.0000 |
|
0.1499 |
-0.2860 |
0.4204 |
| H2 |
-1.2632 |
0.9762 |
0.0000 |
|
0.5864 |
-1.1188 |
0.9762 |
| N3 |
0.9163 |
1.1656 |
0.0000 |
|
-0.4253 |
0.8116 |
1.1656 |
| C4 |
-0.3229 |
-0.8793 |
0.7539 |
|
0.8176 |
0.0640 |
-0.8793 |
| C5 |
-0.3229 |
-0.8793 |
-0.7539 |
|
-0.5178 |
-0.6360 |
-0.8793 |
| H6 |
0.9553 |
1.7707 |
0.8175 |
|
0.2806 |
1.2256 |
1.7707 |
| H7 |
0.9553 |
1.7707 |
-0.8175 |
|
-1.1675 |
0.4666 |
1.7707 |
| H8 |
-1.2280 |
-1.1777 |
1.2732 |
|
1.6978 |
-0.4966 |
-1.1777 |
| H9 |
-1.2280 |
-1.1777 |
-1.2732 |
|
-0.5577 |
-1.6787 |
-1.1777 |
| H10 |
0.6034 |
-1.1464 |
1.2507 |
|
0.8276 |
1.1150 |
-1.1464 |
| H11 |
0.6034 |
-1.1464 |
-1.2507 |
|
-1.3879 |
-0.0461 |
-1.1464 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.0923 |
1.4460 |
1.5025 |
1.5025 |
2.0311 |
2.0311 |
2.2348 |
2.2348 |
2.2084 |
2.2084 |
| H2 |
1.0923 |
| 2.1877 |
2.2125 |
2.2125 |
2.4942 |
2.4942 |
2.5024 |
2.5024 |
3.0910 |
3.0910 |
| N3 |
1.4460 |
2.1877 |
| 2.5071 |
2.5071 |
1.0178 |
1.0178 |
3.4220 |
3.4220 |
2.6472 |
2.6472 |
| C4 |
1.5025 |
2.2125 |
2.5071 |
|
1.5077 |
2.9428 |
3.3355 |
1.0853 |
2.2400 |
1.0845 |
2.2243 |
| C5 |
1.5025 |
2.2125 |
2.5071 |
1.5077 |
| 3.3355 |
2.9428 |
2.2400 |
1.0853 |
2.2243 |
1.0845 |
| H6 |
2.0311 |
2.4942 |
1.0178 |
2.9428 |
3.3355 |
| 1.6350 |
3.6970 |
4.2227 |
2.9701 |
3.5932 |
| H7 |
2.0311 |
2.4942 |
1.0178 |
3.3355 |
2.9428 |
1.6350 |
| 4.2227 |
3.6970 |
3.5932 |
2.9701 |
| H8 |
2.2348 |
2.5024 |
3.4220 |
1.0853 |
2.2400 |
3.6970 |
4.2227 |
| 2.5465 |
1.8318 |
3.1185 |
| H9 |
2.2348 |
2.5024 |
3.4220 |
2.2400 |
1.0853 |
4.2227 |
3.6970 |
2.5465 |
| 3.1185 |
1.8318 |
| H10 |
2.2084 |
3.0910 |
2.6472 |
1.0845 |
2.2243 |
2.9701 |
3.5932 |
1.8318 |
3.1185 |
| 2.5014 |
| H11 |
2.2084 |
3.0910 |
2.6472 |
2.2243 |
1.0845 |
3.5932 |
2.9701 |
3.1185 |
1.8318 |
2.5014 |
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Maximum atom distance is 4.2227Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
59.884 |
|
C1 |
C5 |
C4 |
59.884 |
|
N3 |
C1 |
C4 |
116.475 |
|
N3 |
C1 |
C5 |
116.475 |
|
C4 |
C1 |
C5 |
60.232 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H6 |
109.832 |
|
C1 |
N3 |
H7 |
109.832 |
|
C1 |
C4 |
H8 |
118.553 |
|
C1 |
C4 |
H10 |
116.291 |
|
C1 |
C5 |
H9 |
118.553 |
|
C1 |
C5 |
H11 |
116.291 |
|
H2 |
C1 |
N3 |
118.389 |
|
H2 |
C1 |
C4 |
116.115 |
|
H2 |
C1 |
C5 |
116.115 |
|
C4 |
C5 |
H9 |
118.590 |
|
C4 |
C5 |
H11 |
117.263 |
|
C5 |
C4 |
H8 |
118.590 |
|
C5 |
C4 |
H10 |
117.263 |
|
H6 |
N3 |
H7 |
106.870 |
|
H8 |
C4 |
H10 |
115.168 |
|
H9 |
C5 |
H11 |
115.168 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.