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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 NH2CH2CH2CH3 (1-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 INChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N
BLYP/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4349 |
1.3161 |
0.0000 |
|
1.9416 |
0.1459 |
0.0000 |
C2 |
0.0000 |
0.7564 |
0.0000 |
|
0.5517 |
-0.5176 |
0.0000 |
C3 |
-0.0518 |
-0.7879 |
0.0000 |
|
-0.6101 |
0.5013 |
0.0000 |
N4 |
-1.3947 |
-1.4050 |
0.0000 |
|
-1.9789 |
-0.0558 |
0.0000 |
H5 |
1.4378 |
2.4132 |
0.0000 |
|
2.7437 |
-0.6026 |
0.0000 |
H6 |
1.9920 |
0.9824 |
0.8859 |
|
2.0793 |
0.7805 |
0.8859 |
H7 |
1.9920 |
0.9824 |
-0.8859 |
|
2.0793 |
0.7805 |
-0.8859 |
H8 |
-0.5449 |
1.1298 |
0.8810 |
|
0.4511 |
-1.1704 |
0.8810 |
H9 |
-0.5449 |
1.1298 |
-0.8810 |
|
0.4511 |
-1.1704 |
-0.8810 |
H10 |
0.4889 |
-1.1687 |
-0.8791 |
|
-0.5178 |
1.1562 |
-0.8791 |
H11 |
0.4889 |
-1.1687 |
0.8791 |
|
-0.5178 |
1.1562 |
0.8791 |
H12 |
-1.9226 |
-1.0864 |
-0.8155 |
|
-2.1078 |
-0.6588 |
-0.8155 |
H13 |
-1.9226 |
-1.0864 |
0.8155 |
|
-2.1078 |
-0.6588 |
0.8155 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.5402 |
2.5763 |
3.9257 |
1.0971 |
1.0984 |
1.0984 |
2.1749 |
2.1749 |
2.8004 |
2.8004 |
4.2084 |
4.2084 |
C2 |
1.5402 |
|
1.5453 |
2.5724 |
2.1937 |
2.1917 |
2.1917 |
1.1011 |
1.1011 |
2.1721 |
2.1721 |
2.7853 |
2.7853 |
C3 |
2.5763 |
1.5453 |
|
1.4779 |
3.5308 |
2.8453 |
2.8453 |
2.1672 |
2.1672 |
1.1001 |
1.1001 |
2.0625 |
2.0625 |
N4 |
3.9257 |
2.5724 |
1.4779 |
| 4.7542 |
4.2372 |
4.2372 |
2.8149 |
2.8149 |
2.0921 |
2.0921 |
1.0223 |
1.0223 |
H5 |
1.0971 |
2.1937 |
3.5308 |
4.7542 |
| 1.7718 |
1.7718 |
2.5208 |
2.5208 |
3.8084 |
3.8084 |
4.9199 |
4.9199 |
H6 |
1.0984 |
2.1917 |
2.8453 |
4.2372 |
1.7718 |
| 1.7717 |
2.5411 |
3.0950 |
3.1625 |
2.6242 |
4.7433 |
4.4282 |
H7 |
1.0984 |
2.1917 |
2.8453 |
4.2372 |
1.7718 |
1.7717 |
| 3.0950 |
2.5411 |
2.6242 |
3.1625 |
4.4282 |
4.7433 |
H8 |
2.1749 |
1.1011 |
2.1672 |
2.8149 |
2.5208 |
2.5411 |
3.0950 |
| 1.7620 |
3.0741 |
2.5203 |
3.1125 |
2.6104 |
H9 |
2.1749 |
1.1011 |
2.1672 |
2.8149 |
2.5208 |
3.0950 |
2.5411 |
1.7620 |
| 2.5203 |
3.0741 |
2.6104 |
3.1125 |
H10 |
2.8004 |
2.1721 |
1.1001 |
2.0921 |
3.8084 |
3.1625 |
2.6242 |
3.0741 |
2.5203 |
| 1.7583 |
2.4138 |
2.9486 |
H11 |
2.8004 |
2.1721 |
1.1001 |
2.0921 |
3.8084 |
2.6242 |
3.1625 |
2.5203 |
3.0741 |
1.7583 |
| 2.9486 |
2.4138 |
H12 |
4.2084 |
2.7853 |
2.0625 |
1.0223 |
4.9199 |
4.7433 |
4.4282 |
3.1125 |
2.6104 |
2.4138 |
2.9486 |
| 1.6309 |
H13 |
4.2084 |
2.7853 |
2.0625 |
1.0223 |
4.9199 |
4.4282 |
4.7433 |
2.6104 |
3.1125 |
2.9486 |
2.4138 |
1.6309 |
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Maximum atom distance is 4.9199Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.231 |
|
C2 |
C3 |
N4 |
116.601 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
109.742 |
|
C1 |
C2 |
H9 |
109.742 |
C2 |
C1 |
H5 |
111.462 |
|
C2 |
C1 |
H6 |
111.226 |
C2 |
C1 |
H7 |
111.226 |
|
C2 |
C3 |
H10 |
109.233 |
C2 |
C3 |
H11 |
109.233 |
|
C3 |
C2 |
H8 |
108.801 |
C3 |
C2 |
H9 |
108.801 |
|
C3 |
N4 |
H12 |
109.823 |
C3 |
N4 |
H13 |
109.823 |
|
N4 |
C3 |
H10 |
107.586 |
N4 |
C3 |
H11 |
107.586 |
|
H5 |
C1 |
H6 |
107.609 |
H5 |
C1 |
H7 |
107.609 |
|
H6 |
C1 |
H7 |
107.512 |
H8 |
C2 |
H9 |
106.279 |
|
H10 |
C3 |
H11 |
106.093 |
H12 |
N4 |
H13 |
105.811 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.