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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
B2PLYP=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4274 |
1.2965 |
0.0000 |
|
-0.0452 |
1.9278 |
0.0000 |
| C2 |
0.0000 |
0.7500 |
0.0000 |
|
0.5432 |
0.5172 |
0.0000 |
| C3 |
-0.0532 |
-0.7817 |
0.0000 |
|
-0.5295 |
-0.5775 |
0.0000 |
| N4 |
-1.3877 |
-1.3828 |
0.0000 |
|
-0.0447 |
-1.9586 |
0.0000 |
| H5 |
1.4407 |
2.3881 |
0.0000 |
|
0.7363 |
2.6901 |
0.0000 |
| H6 |
1.9790 |
0.9595 |
0.8814 |
|
-0.6695 |
2.0949 |
0.8814 |
| H7 |
1.9790 |
0.9595 |
-0.8814 |
|
-0.6695 |
2.0949 |
-0.8814 |
| H8 |
-0.5418 |
1.1232 |
0.8768 |
|
1.1871 |
0.3821 |
0.8768 |
| H9 |
-0.5418 |
1.1232 |
-0.8768 |
|
1.1871 |
0.3821 |
-0.8768 |
| H10 |
0.4830 |
-1.1639 |
-0.8743 |
|
-1.1761 |
-0.4527 |
-0.8743 |
| H11 |
0.4830 |
-1.1639 |
0.8743 |
|
-1.1761 |
-0.4527 |
0.8743 |
| H12 |
-1.9062 |
-1.0677 |
-0.8124 |
|
0.5410 |
-2.1168 |
-0.8124 |
| H13 |
-1.9062 |
-1.0677 |
0.8124 |
|
0.5410 |
-2.1168 |
0.8124 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5284 |
2.5516 |
3.8863 |
1.0917 |
1.0930 |
1.0930 |
2.1625 |
2.1625 |
2.7767 |
2.7767 |
4.1667 |
4.1667 |
| C2 |
1.5284 |
|
1.5326 |
2.5446 |
2.1815 |
2.1765 |
2.1765 |
1.0962 |
1.0962 |
2.1589 |
2.1589 |
2.7564 |
2.7564 |
| C3 |
2.5516 |
1.5326 |
|
1.4637 |
3.5042 |
2.8175 |
2.8175 |
2.1532 |
2.1532 |
1.0946 |
1.0946 |
2.0434 |
2.0434 |
| N4 |
3.8863 |
2.5446 |
1.4637 |
| 4.7138 |
4.1950 |
4.1950 |
2.7865 |
2.7865 |
2.0766 |
2.0766 |
1.0139 |
1.0139 |
| H5 |
1.0917 |
2.1815 |
3.5042 |
4.7138 |
| 1.7628 |
1.7628 |
2.5098 |
2.5098 |
3.7813 |
3.7813 |
4.8789 |
4.8789 |
| H6 |
1.0930 |
2.1765 |
2.8175 |
4.1950 |
1.7628 |
| 1.7627 |
2.5261 |
3.0777 |
3.1352 |
2.5975 |
4.6981 |
4.3828 |
| H7 |
1.0930 |
2.1765 |
2.8175 |
4.1950 |
1.7628 |
1.7627 |
| 3.0777 |
2.5261 |
2.5975 |
3.1352 |
4.3828 |
4.6981 |
| H8 |
2.1625 |
1.0962 |
2.1532 |
2.7865 |
2.5098 |
2.5261 |
3.0777 |
| 1.7536 |
3.0574 |
2.5062 |
3.0846 |
2.5818 |
| H9 |
2.1625 |
1.0962 |
2.1532 |
2.7865 |
2.5098 |
3.0777 |
2.5261 |
1.7536 |
| 2.5062 |
3.0574 |
2.5818 |
3.0846 |
| H10 |
2.7767 |
2.1589 |
1.0946 |
2.0766 |
3.7813 |
3.1352 |
2.5975 |
3.0574 |
2.5062 |
| 1.7487 |
2.3919 |
2.9262 |
| H11 |
2.7767 |
2.1589 |
1.0946 |
2.0766 |
3.7813 |
2.5975 |
3.1352 |
2.5062 |
3.0574 |
1.7487 |
| 2.9262 |
2.3919 |
| H12 |
4.1667 |
2.7564 |
2.0434 |
1.0139 |
4.8789 |
4.6981 |
4.3828 |
3.0846 |
2.5818 |
2.3919 |
2.9262 |
| 1.6247 |
| H13 |
4.1667 |
2.7564 |
2.0434 |
1.0139 |
4.8789 |
4.3828 |
4.6981 |
2.5818 |
3.0846 |
2.9262 |
2.3919 |
1.6247 |
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Maximum atom distance is 4.8789Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.937 |
|
C2 |
C3 |
N4 |
116.236 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.868 |
|
C1 |
C2 |
H9 |
109.868 |
|
C2 |
C1 |
H5 |
111.648 |
|
C2 |
C1 |
H6 |
111.167 |
|
C2 |
C1 |
H7 |
111.167 |
|
C2 |
C3 |
H10 |
109.392 |
|
C2 |
C3 |
H11 |
109.392 |
|
C3 |
C2 |
H8 |
108.850 |
|
C3 |
C2 |
H9 |
108.850 |
|
C3 |
N4 |
H12 |
109.789 |
|
C3 |
N4 |
H13 |
109.789 |
|
N4 |
C3 |
H10 |
107.651 |
|
N4 |
C3 |
H11 |
107.651 |
|
H5 |
C1 |
H6 |
107.584 |
|
H5 |
C1 |
H7 |
107.584 |
|
H6 |
C1 |
H7 |
107.489 |
|
H8 |
C2 |
H9 |
106.238 |
|
H10 |
C3 |
H11 |
106.031 |
|
H12 |
N4 |
H13 |
106.495 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.