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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
B97D3/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.4595 |
1.3130 |
0.0000 |
|
-0.0541 |
1.9625 |
0.0000 |
C2 |
0.0000 |
0.7667 |
0.0000 |
|
0.5556 |
0.5283 |
0.0000 |
C3 |
-0.0401 |
-0.8047 |
0.0000 |
|
-0.5555 |
-0.5835 |
0.0000 |
N4 |
-1.4374 |
-1.4339 |
0.0000 |
|
-0.0487 |
-2.0297 |
0.0000 |
H5 |
1.4636 |
2.4197 |
0.0000 |
|
0.7451 |
2.7280 |
0.0000 |
H6 |
2.0053 |
0.9625 |
0.8965 |
|
-0.6843 |
2.1164 |
0.8965 |
H7 |
2.0053 |
0.9625 |
-0.8965 |
|
-0.6843 |
2.1164 |
-0.8965 |
H8 |
-0.5382 |
1.1448 |
0.8949 |
|
1.2005 |
0.3988 |
0.8949 |
H9 |
-0.5382 |
1.1448 |
-0.8949 |
|
1.2005 |
0.3988 |
-0.8949 |
H10 |
0.4947 |
-1.1838 |
-0.8983 |
|
-1.1988 |
-0.4572 |
-0.8983 |
H11 |
0.4947 |
-1.1838 |
0.8983 |
|
-1.1988 |
-0.4572 |
0.8983 |
H12 |
-1.9210 |
-0.9398 |
-0.8222 |
|
0.6426 |
-2.0397 |
-0.8222 |
H13 |
-1.9210 |
-0.9398 |
0.8222 |
|
0.6426 |
-2.0397 |
0.8222 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.5584 |
2.5949 |
3.9922 |
1.1067 |
1.1065 |
1.1065 |
2.1954 |
2.1954 |
2.8235 |
2.8235 |
4.1448 |
4.1448 |
C2 |
1.5584 |
|
1.5719 |
2.6285 |
2.2078 |
2.2053 |
2.2053 |
1.1106 |
1.1106 |
2.2037 |
2.2037 |
2.6979 |
2.6979 |
C3 |
2.5949 |
1.5719 |
|
1.5325 |
3.5578 |
2.8478 |
2.8478 |
2.2022 |
2.2022 |
1.1121 |
1.1121 |
2.0572 |
2.0572 |
N4 |
3.9922 |
2.6285 |
1.5325 |
| 4.8235 |
4.2893 |
4.2893 |
2.8739 |
2.8739 |
2.1454 |
2.1454 |
1.0742 |
1.0742 |
H5 |
1.1067 |
2.2078 |
3.5578 |
4.8235 |
| 1.7946 |
1.7946 |
2.5364 |
2.5364 |
3.8381 |
3.8381 |
4.8392 |
4.8392 |
H6 |
1.1065 |
2.2053 |
2.8478 |
4.2893 |
1.7946 |
| 1.7929 |
2.5500 |
3.1163 |
3.1796 |
2.6246 |
4.6892 |
4.3635 |
H7 |
1.1065 |
2.2053 |
2.8478 |
4.2893 |
1.7946 |
1.7929 |
| 3.1163 |
2.5500 |
2.6246 |
3.1796 |
4.3635 |
4.6892 |
H8 |
2.1954 |
1.1106 |
2.2022 |
2.8739 |
2.5364 |
2.5500 |
3.1163 |
| 1.7898 |
3.1153 |
2.5475 |
3.0342 |
2.5026 |
H9 |
2.1954 |
1.1106 |
2.2022 |
2.8739 |
2.5364 |
3.1163 |
2.5500 |
1.7898 |
| 2.5475 |
3.1153 |
2.5026 |
3.0342 |
H10 |
2.8235 |
2.2037 |
1.1121 |
2.1454 |
3.8381 |
3.1796 |
2.6246 |
3.1153 |
2.5475 |
| 1.7966 |
2.4292 |
2.9758 |
H11 |
2.8235 |
2.2037 |
1.1121 |
2.1454 |
3.8381 |
2.6246 |
3.1796 |
2.5475 |
3.1153 |
1.7966 |
| 2.9758 |
2.4292 |
H12 |
4.1448 |
2.6979 |
2.0572 |
1.0742 |
4.8392 |
4.6892 |
4.3635 |
3.0342 |
2.5026 |
2.4292 |
2.9758 |
| 1.6444 |
H13 |
4.1448 |
2.6979 |
2.0572 |
1.0742 |
4.8392 |
4.3635 |
4.6892 |
2.5026 |
3.0342 |
2.9758 |
2.4292 |
1.6444 |
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Maximum atom distance is 4.8392Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
111.984 |
|
C2 |
C3 |
N4 |
115.702 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
109.540 |
|
C1 |
C2 |
H9 |
109.540 |
C2 |
C1 |
H5 |
110.732 |
|
C2 |
C1 |
H6 |
110.540 |
C2 |
C1 |
H7 |
110.540 |
|
C2 |
C3 |
H10 |
109.180 |
C2 |
C3 |
H11 |
109.180 |
|
C3 |
C2 |
H8 |
109.148 |
C3 |
C2 |
H9 |
109.148 |
|
C3 |
N4 |
H12 |
102.804 |
C3 |
N4 |
H13 |
102.804 |
|
N4 |
C3 |
H10 |
107.370 |
N4 |
C3 |
H11 |
107.370 |
|
H5 |
C1 |
H6 |
108.361 |
H5 |
C1 |
H7 |
108.361 |
|
H6 |
C1 |
H7 |
108.223 |
H8 |
C2 |
H9 |
107.368 |
|
H10 |
C3 |
H11 |
107.758 |
H12 |
N4 |
H13 |
99.885 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.