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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4302 |
1.3058 |
0.0000 |
|
1.9311 |
0.1463 |
0.0000 |
| C2 |
0.0000 |
0.7527 |
0.0000 |
|
0.5480 |
-0.5159 |
0.0000 |
| C3 |
-0.0547 |
-0.7866 |
0.0000 |
|
-0.6103 |
0.4994 |
0.0000 |
| N4 |
-1.3903 |
-1.3982 |
0.0000 |
|
-1.9711 |
-0.0539 |
0.0000 |
| H5 |
1.4407 |
2.4091 |
0.0000 |
|
2.7416 |
-0.6024 |
0.0000 |
| H6 |
1.9890 |
0.9659 |
0.8904 |
|
2.0666 |
0.7862 |
0.8904 |
| H7 |
1.9890 |
0.9659 |
-0.8904 |
|
2.0666 |
0.7862 |
-0.8904 |
| H8 |
-0.5486 |
1.1307 |
0.8859 |
|
0.4472 |
-1.1745 |
0.8859 |
| H9 |
-0.5486 |
1.1307 |
-0.8859 |
|
0.4472 |
-1.1745 |
-0.8859 |
| H10 |
0.4912 |
-1.1709 |
-0.8835 |
|
-0.5158 |
1.1602 |
-0.8835 |
| H11 |
0.4912 |
-1.1709 |
0.8835 |
|
-0.5158 |
1.1602 |
0.8835 |
| H12 |
-1.9124 |
-1.0519 |
-0.8156 |
|
-2.0768 |
-0.6714 |
-0.8156 |
| H13 |
-1.9124 |
-1.0519 |
0.8156 |
|
-2.0768 |
-0.6714 |
0.8156 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5334 |
2.5658 |
3.9073 |
1.1033 |
1.1048 |
1.1048 |
2.1751 |
2.1751 |
2.7922 |
2.7922 |
4.1709 |
4.1709 |
| C2 |
1.5334 |
|
1.5403 |
2.5611 |
2.1953 |
2.1896 |
2.1896 |
1.1084 |
1.1084 |
2.1730 |
2.1730 |
2.7530 |
2.7530 |
| C3 |
2.5658 |
1.5403 |
|
1.4690 |
3.5283 |
2.8356 |
2.8356 |
2.1691 |
2.1691 |
1.1073 |
1.1073 |
2.0461 |
2.0461 |
| N4 |
3.9073 |
2.5611 |
1.4690 |
| 4.7445 |
4.2192 |
4.2192 |
2.8087 |
2.8087 |
2.0910 |
2.0910 |
1.0284 |
1.0284 |
| H5 |
1.1033 |
2.1953 |
3.5283 |
4.7445 |
| 1.7822 |
1.7822 |
2.5251 |
2.5251 |
3.8077 |
3.8077 |
4.8874 |
4.8874 |
| H6 |
1.1048 |
2.1896 |
2.8356 |
4.2192 |
1.7822 |
| 1.7808 |
2.5430 |
3.1019 |
3.1553 |
2.6094 |
4.7119 |
4.3929 |
| H7 |
1.1048 |
2.1896 |
2.8356 |
4.2192 |
1.7822 |
1.7808 |
| 3.1019 |
2.5430 |
2.6094 |
3.1553 |
4.3929 |
4.7119 |
| H8 |
2.1751 |
1.1084 |
2.1691 |
2.8087 |
2.5251 |
2.5430 |
3.1019 |
| 1.7717 |
3.0837 |
2.5255 |
3.0852 |
2.5746 |
| H9 |
2.1751 |
1.1084 |
2.1691 |
2.8087 |
2.5251 |
3.1019 |
2.5430 |
1.7717 |
| 2.5255 |
3.0837 |
2.5746 |
3.0852 |
| H10 |
2.7922 |
2.1730 |
1.1073 |
2.0910 |
3.8077 |
3.1553 |
2.6094 |
3.0837 |
2.5255 |
| 1.7670 |
2.4074 |
2.9458 |
| H11 |
2.7922 |
2.1730 |
1.1073 |
2.0910 |
3.8077 |
2.6094 |
3.1553 |
2.5255 |
3.0837 |
1.7670 |
| 2.9458 |
2.4074 |
| H12 |
4.1709 |
2.7530 |
2.0461 |
1.0284 |
4.8874 |
4.7119 |
4.3929 |
3.0852 |
2.5746 |
2.4074 |
2.9458 |
| 1.6311 |
| H13 |
4.1709 |
2.7530 |
2.0461 |
1.0284 |
4.8874 |
4.3929 |
4.7119 |
2.5746 |
3.0852 |
2.9458 |
2.4074 |
1.6311 |
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Maximum atom distance is 4.8874Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.179 |
|
C2 |
C3 |
N4 |
116.638 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.793 |
|
C1 |
C2 |
H9 |
109.793 |
|
C2 |
C1 |
H5 |
111.688 |
|
C2 |
C1 |
H6 |
111.147 |
|
C2 |
C1 |
H7 |
111.147 |
|
C2 |
C3 |
H10 |
109.224 |
|
C2 |
C3 |
H11 |
109.224 |
|
C3 |
C2 |
H8 |
108.858 |
|
C3 |
C2 |
H9 |
108.858 |
|
C3 |
N4 |
H12 |
108.743 |
|
C3 |
N4 |
H13 |
108.743 |
|
N4 |
C3 |
H10 |
107.683 |
|
N4 |
C3 |
H11 |
107.683 |
|
H5 |
C1 |
H6 |
107.631 |
|
H5 |
C1 |
H7 |
107.631 |
|
H6 |
C1 |
H7 |
107.395 |
|
H8 |
C2 |
H9 |
106.108 |
|
H10 |
C3 |
H11 |
105.854 |
|
H12 |
N4 |
H13 |
104.942 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.