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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NH2CH2CH2CH3 (1-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 INChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N
CBS-Q
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4305 |
1.2921 |
0.0000 |
|
-0.0516 |
1.9269 |
0.0000 |
| C2 |
0.0000 |
0.7478 |
0.0000 |
|
0.5413 |
0.5159 |
0.0000 |
| C3 |
-0.0557 |
-0.7844 |
0.0000 |
|
-0.5294 |
-0.5815 |
0.0000 |
| N4 |
-1.3880 |
-1.3695 |
0.0000 |
|
-0.0337 |
-1.9496 |
0.0000 |
| H5 |
1.4400 |
2.3802 |
0.0000 |
|
0.7294 |
2.6846 |
0.0000 |
| H6 |
1.9795 |
0.9566 |
0.8789 |
|
-0.6733 |
2.0929 |
0.8789 |
| H7 |
1.9795 |
0.9566 |
-0.8789 |
|
-0.6733 |
2.0929 |
-0.8789 |
| H8 |
-0.5352 |
1.1249 |
0.8734 |
|
1.1835 |
0.3887 |
0.8734 |
| H9 |
-0.5352 |
1.1249 |
-0.8734 |
|
1.1835 |
0.3887 |
-0.8734 |
| H10 |
0.4743 |
-1.1679 |
-0.8709 |
|
-1.1727 |
-0.4625 |
-0.8709 |
| H11 |
0.4743 |
-1.1679 |
0.8709 |
|
-1.1727 |
-0.4625 |
0.8709 |
| H12 |
-1.9050 |
-1.0766 |
-0.8053 |
|
0.5350 |
-2.1218 |
-0.8053 |
| H13 |
-1.9050 |
-1.0766 |
0.8053 |
|
0.5350 |
-2.1218 |
0.8053 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5305 |
2.5535 |
3.8766 |
1.0882 |
1.0892 |
1.0892 |
2.1574 |
2.1574 |
2.7793 |
2.7793 |
4.1695 |
4.1695 |
| C2 |
1.5305 |
|
1.5332 |
2.5316 |
2.1768 |
2.1759 |
2.1759 |
1.0915 |
1.0915 |
2.1571 |
2.1571 |
2.7579 |
2.7579 |
| C3 |
2.5535 |
1.5332 |
|
1.4551 |
3.5003 |
2.8188 |
2.8188 |
2.1536 |
2.1536 |
1.0892 |
1.0892 |
2.0381 |
2.0381 |
| N4 |
3.8766 |
2.5316 |
1.4551 |
| 4.6966 |
4.1860 |
4.1860 |
2.7771 |
2.7771 |
2.0657 |
2.0657 |
1.0008 |
1.0008 |
| H5 |
1.0882 |
2.1768 |
3.5003 |
4.6966 |
| 1.7579 |
1.7579 |
2.4980 |
2.4980 |
3.7789 |
3.7789 |
4.8772 |
4.8772 |
| H6 |
1.0892 |
2.1759 |
2.8188 |
4.1860 |
1.7579 |
| 1.7578 |
2.5203 |
3.0696 |
3.1370 |
2.6037 |
4.6967 |
4.3850 |
| H7 |
1.0892 |
2.1759 |
2.8188 |
4.1860 |
1.7579 |
1.7578 |
| 3.0696 |
2.5203 |
2.6037 |
3.1370 |
4.3850 |
4.6967 |
| H8 |
2.1574 |
1.0915 |
2.1536 |
2.7771 |
2.4980 |
2.5203 |
3.0696 |
| 1.7468 |
3.0526 |
2.5052 |
3.0889 |
2.5938 |
| H9 |
2.1574 |
1.0915 |
2.1536 |
2.7771 |
2.4980 |
3.0696 |
2.5203 |
1.7468 |
| 2.5052 |
3.0526 |
2.5938 |
3.0889 |
| H10 |
2.7793 |
2.1571 |
1.0892 |
2.0657 |
3.7789 |
3.1370 |
2.6037 |
3.0526 |
2.5052 |
| 1.7417 |
2.3819 |
2.9118 |
| H11 |
2.7793 |
2.1571 |
1.0892 |
2.0657 |
3.7789 |
2.6037 |
3.1370 |
2.5052 |
3.0526 |
1.7417 |
| 2.9118 |
2.3819 |
| H12 |
4.1695 |
2.7579 |
2.0381 |
1.0008 |
4.8772 |
4.6967 |
4.3850 |
3.0889 |
2.5938 |
2.3819 |
2.9118 |
| 1.6106 |
| H13 |
4.1695 |
2.7579 |
2.0381 |
1.0008 |
4.8772 |
4.3850 |
4.6967 |
2.5938 |
3.0889 |
2.9118 |
2.3819 |
1.6106 |
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Maximum atom distance is 4.8772Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.915 |
|
C2 |
C3 |
N4 |
115.792 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.594 |
|
C1 |
C2 |
H9 |
109.594 |
|
C2 |
C1 |
H5 |
111.335 |
|
C2 |
C1 |
H6 |
111.194 |
|
C2 |
C1 |
H7 |
111.194 |
|
C2 |
C3 |
H10 |
109.523 |
|
C2 |
C3 |
H11 |
109.523 |
|
C3 |
C2 |
H8 |
109.116 |
|
C3 |
C2 |
H9 |
109.116 |
|
C3 |
N4 |
H12 |
110.814 |
|
C3 |
N4 |
H13 |
110.814 |
|
N4 |
C3 |
H10 |
107.694 |
|
N4 |
C3 |
H11 |
107.694 |
|
H5 |
C1 |
H6 |
107.673 |
|
H5 |
C1 |
H7 |
107.673 |
|
H6 |
C1 |
H7 |
107.588 |
|
H8 |
C2 |
H9 |
106.287 |
|
H10 |
C3 |
H11 |
106.171 |
|
H12 |
N4 |
H13 |
107.156 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.