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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4502 |
1.3205 |
0.0000 |
|
-0.0521 |
1.9606 |
0.0000 |
| C2 |
0.0000 |
0.7692 |
0.0000 |
|
0.5548 |
0.5328 |
0.0000 |
| C3 |
-0.0522 |
-0.7877 |
0.0000 |
|
-0.5319 |
-0.5833 |
0.0000 |
| N4 |
-1.4066 |
-1.3882 |
0.0000 |
|
-0.0270 |
-1.9760 |
0.0000 |
| H5 |
1.4617 |
2.4187 |
0.0000 |
|
0.7321 |
2.7297 |
0.0000 |
| H6 |
2.0029 |
0.9795 |
0.8876 |
|
-0.6808 |
2.1231 |
0.8876 |
| H7 |
2.0029 |
0.9795 |
-0.8876 |
|
-0.6808 |
2.1231 |
-0.8876 |
| H8 |
-0.5427 |
1.1439 |
0.8833 |
|
1.2009 |
0.4009 |
0.8833 |
| H9 |
-0.5427 |
1.1439 |
-0.8833 |
|
1.2009 |
0.4009 |
-0.8833 |
| H10 |
0.4864 |
-1.1687 |
-0.8805 |
|
-1.1798 |
-0.4587 |
-0.8805 |
| H11 |
0.4864 |
-1.1687 |
0.8805 |
|
-1.1798 |
-0.4587 |
0.8805 |
| H12 |
-1.9484 |
-1.2115 |
-0.8426 |
|
0.4758 |
-2.2444 |
-0.8426 |
| H13 |
-1.9484 |
-1.2115 |
0.8426 |
|
0.4758 |
-2.2444 |
0.8426 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5514 |
2.5887 |
3.9367 |
1.0983 |
1.0998 |
1.0998 |
2.1870 |
2.1870 |
2.8107 |
2.8107 |
4.3210 |
4.3210 |
| C2 |
1.5514 |
|
1.5577 |
2.5754 |
2.2040 |
2.2008 |
2.2008 |
1.1023 |
1.1023 |
2.1834 |
2.1834 |
2.9033 |
2.9033 |
| C3 |
2.5887 |
1.5577 |
|
1.4815 |
3.5459 |
2.8520 |
2.8520 |
2.1798 |
2.1798 |
1.1003 |
1.1003 |
2.1177 |
2.1177 |
| N4 |
3.9367 |
2.5754 |
1.4815 |
| 4.7665 |
4.2447 |
4.2447 |
2.8174 |
2.8174 |
2.0992 |
2.0992 |
1.0172 |
1.0172 |
| H5 |
1.0983 |
2.2040 |
3.5459 |
4.7665 |
| 1.7754 |
1.7754 |
2.5344 |
2.5344 |
3.8205 |
3.8205 |
5.0514 |
5.0514 |
| H6 |
1.0998 |
2.2008 |
2.8520 |
4.2447 |
1.7754 |
| 1.7751 |
2.5508 |
3.1052 |
3.1686 |
2.6295 |
4.8380 |
4.5182 |
| H7 |
1.0998 |
2.2008 |
2.8520 |
4.2447 |
1.7754 |
1.7751 |
| 3.1052 |
2.5508 |
2.6295 |
3.1686 |
4.5182 |
4.8380 |
| H8 |
2.1870 |
1.1023 |
2.1798 |
2.8174 |
2.5344 |
2.5508 |
3.1052 |
| 1.7665 |
3.0851 |
2.5312 |
3.2407 |
2.7432 |
| H9 |
2.1870 |
1.1023 |
2.1798 |
2.8174 |
2.5344 |
3.1052 |
2.5508 |
1.7665 |
| 2.5312 |
3.0851 |
2.7432 |
3.2407 |
| H10 |
2.8107 |
2.1834 |
1.1003 |
2.0992 |
3.8205 |
3.1686 |
2.6295 |
3.0851 |
2.5312 |
| 1.7610 |
2.4354 |
2.9831 |
| H11 |
2.8107 |
2.1834 |
1.1003 |
2.0992 |
3.8205 |
2.6295 |
3.1686 |
2.5312 |
3.0851 |
1.7610 |
| 2.9831 |
2.4354 |
| H12 |
4.3210 |
2.9033 |
2.1177 |
1.0172 |
5.0514 |
4.8380 |
4.5182 |
3.2407 |
2.7432 |
2.4354 |
2.9831 |
| 1.6852 |
| H13 |
4.3210 |
2.9033 |
2.1177 |
1.0172 |
5.0514 |
4.5182 |
4.8380 |
2.7432 |
3.2407 |
2.9831 |
2.4354 |
1.6852 |
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Maximum atom distance is 5.0514Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.735 |
|
C2 |
C3 |
N4 |
115.834 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.840 |
|
C1 |
C2 |
H9 |
109.840 |
|
C2 |
C1 |
H5 |
111.416 |
|
C2 |
C1 |
H6 |
111.075 |
|
C2 |
C1 |
H7 |
111.075 |
|
C2 |
C3 |
H10 |
109.249 |
|
C2 |
C3 |
H11 |
109.249 |
|
C3 |
C2 |
H8 |
108.857 |
|
C3 |
C2 |
H9 |
108.857 |
|
C3 |
N4 |
H12 |
114.614 |
|
C3 |
N4 |
H13 |
114.614 |
|
N4 |
C3 |
H10 |
107.890 |
|
N4 |
C3 |
H11 |
107.890 |
|
H5 |
C1 |
H6 |
107.742 |
|
H5 |
C1 |
H7 |
107.742 |
|
H6 |
C1 |
H7 |
107.617 |
|
H8 |
C2 |
H9 |
106.511 |
|
H10 |
C3 |
H11 |
106.309 |
|
H12 |
N4 |
H13 |
111.855 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.