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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/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.5231 |
0.0000 |
|
0.2117 |
0.0000 |
0.4784 |
H2 |
-0.4065 |
1.5257 |
0.0000 |
|
0.2458 |
0.0000 |
1.5597 |
N3 |
1.4262 |
0.3828 |
0.0000 |
|
1.4591 |
0.0000 |
-0.2272 |
C4 |
-0.7859 |
-0.5024 |
0.7499 |
|
-0.9220 |
0.7499 |
-0.1413 |
C5 |
-0.7859 |
-0.5024 |
-0.7499 |
|
-0.9220 |
-0.7499 |
-0.1413 |
H6 |
1.8317 |
0.8077 |
0.8098 |
|
2.0019 |
0.8098 |
-0.0028 |
H7 |
1.8317 |
0.8077 |
-0.8098 |
|
2.0019 |
-0.8098 |
-0.0028 |
H8 |
-1.6791 |
-0.1899 |
1.2622 |
|
-1.6122 |
1.2622 |
0.5060 |
H9 |
-1.6791 |
-0.1899 |
-1.2622 |
|
-1.6122 |
-1.2622 |
0.5060 |
H10 |
-0.2257 |
-1.2754 |
1.2445 |
|
-0.7226 |
1.2445 |
-1.0749 |
H11 |
-0.2257 |
-1.2754 |
-1.2445 |
|
-0.7226 |
-1.2445 |
-1.0749 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
C1 |
|
1.0819 |
1.4331 |
1.4939 |
1.4939 |
2.0228 |
2.0228 |
2.2183 |
2.2183 |
2.1988 |
2.1988 |
H2 |
1.0819 |
| 2.1599 |
2.1954 |
2.1954 |
2.4862 |
2.4862 |
2.4811 |
2.4811 |
3.0705 |
3.0705 |
N3 |
1.4331 |
2.1599 |
| 2.4979 |
2.4979 |
1.0003 |
1.0003 |
3.4006 |
3.4006 |
2.6509 |
2.6509 |
C4 |
1.4939 |
2.1954 |
2.4979 |
|
1.4998 |
2.9278 |
3.3168 |
1.0760 |
2.2235 |
1.0751 |
2.2111 |
C5 |
1.4939 |
2.1954 |
2.4979 |
1.4998 |
| 3.3168 |
2.9278 |
2.2235 |
1.0760 |
2.2111 |
1.0751 |
H6 |
2.0228 |
2.4862 |
1.0003 |
2.9278 |
3.3168 |
| 1.6195 |
3.6777 |
4.1969 |
2.9599 |
3.5766 |
H7 |
2.0228 |
2.4862 |
1.0003 |
3.3168 |
2.9278 |
1.6195 |
| 4.1969 |
3.6777 |
3.5766 |
2.9599 |
H8 |
2.2183 |
2.4811 |
3.4006 |
1.0760 |
2.2235 |
3.6777 |
4.1969 |
| 2.5243 |
1.8141 |
3.0942 |
H9 |
2.2183 |
2.4811 |
3.4006 |
2.2235 |
1.0760 |
4.1969 |
3.6777 |
2.5243 |
| 3.0942 |
1.8141 |
H10 |
2.1988 |
3.0705 |
2.6509 |
1.0751 |
2.2111 |
2.9599 |
3.5766 |
1.8141 |
3.0942 |
| 2.4891 |
H11 |
2.1988 |
3.0705 |
2.6509 |
2.2111 |
1.0751 |
3.5766 |
2.9599 |
3.0942 |
1.8141 |
2.4891 |
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Maximum atom distance is 4.1969Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C4 |
C5 |
59.869 |
|
C1 |
C5 |
C4 |
59.869 |
N3 |
C1 |
C4 |
117.149 |
|
N3 |
C1 |
C5 |
117.149 |
C4 |
C1 |
C5 |
60.262 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H6 |
111.213 |
|
C1 |
N3 |
H7 |
111.213 |
C1 |
C4 |
H8 |
118.439 |
|
C1 |
C4 |
H10 |
116.768 |
C1 |
C5 |
H9 |
118.439 |
|
C1 |
C5 |
H11 |
116.768 |
H2 |
C1 |
N3 |
117.692 |
|
H2 |
C1 |
C4 |
116.008 |
H2 |
C1 |
C5 |
116.008 |
|
C4 |
C5 |
H9 |
118.428 |
C4 |
C5 |
H11 |
117.390 |
|
C5 |
C4 |
H8 |
118.428 |
C5 |
C4 |
H10 |
117.390 |
|
H6 |
N3 |
H7 |
108.090 |
H8 |
C4 |
H10 |
114.981 |
|
H9 |
C5 |
H11 |
114.981 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.