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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 CH3CH(NH2)CH3 (2-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 INChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N
PM3
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.2908 |
0.2183 |
0.0000 |
| N2 |
-0.9180 |
1.0916 |
0.0000 |
| H3 |
1.2292 |
0.8342 |
0.0000 |
| C4 |
0.2908 |
-0.6515 |
1.2513 |
| C5 |
0.2908 |
-0.6515 |
-1.2513 |
| H6 |
-0.9078 |
1.6688 |
-0.8143 |
| H7 |
-0.9078 |
1.6688 |
0.8143 |
| H8 |
-0.6018 |
-1.2892 |
1.3081 |
| H9 |
-0.6018 |
-1.2892 |
-1.3081 |
| H10 |
1.1668 |
-1.3136 |
1.2636 |
| H11 |
1.1668 |
-1.3136 |
-1.2636 |
| H12 |
0.3239 |
-0.0495 |
2.1695 |
| H13 |
0.3239 |
-0.0495 |
-2.1695 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4914 |
1.1225 |
1.5239 |
1.5239 |
2.0503 |
2.0503 |
2.1864 |
2.1864 |
2.1704 |
2.1704 |
2.1862 |
2.1862 |
| N2 |
1.4914 |
| 2.1626 |
2.4629 |
2.4629 |
0.9982 |
0.9982 |
2.7349 |
2.7349 |
3.4247 |
3.4247 |
2.7480 |
2.7480 |
| H3 |
1.1225 |
2.1626 |
| 2.1572 |
2.1572 |
2.4345 |
2.4345 |
3.0940 |
3.0940 |
2.4927 |
2.4927 |
2.5114 |
2.5114 |
| C4 |
1.5239 |
2.4629 |
2.1572 |
| 2.5026 |
3.3297 |
2.6479 |
1.0985 |
2.7846 |
1.0982 |
2.7442 |
1.0984 |
3.4735 |
| C5 |
1.5239 |
2.4629 |
2.1572 |
2.5026 |
| 2.6479 |
3.3297 |
2.7846 |
1.0985 |
2.7442 |
1.0982 |
3.4735 |
1.0984 |
| H6 |
2.0503 |
0.9982 |
2.4345 |
3.3297 |
2.6479 |
| 1.6286 |
3.6535 |
3.0145 |
4.1853 |
3.6607 |
3.6569 |
2.5112 |
| H7 |
2.0503 |
0.9982 |
2.4345 |
2.6479 |
3.3297 |
1.6286 |
| 3.0145 |
3.6535 |
3.6607 |
4.1853 |
2.5112 |
3.6569 |
| H8 |
2.1864 |
2.7349 |
3.0940 |
1.0985 |
2.7846 |
3.6535 |
3.0145 |
| 2.6161 |
1.7694 |
3.1213 |
1.7709 |
3.8062 |
| H9 |
2.1864 |
2.7349 |
3.0940 |
2.7846 |
1.0985 |
3.0145 |
3.6535 |
2.6161 |
| 3.1213 |
1.7694 |
3.8062 |
1.7709 |
| H10 |
2.1704 |
3.4247 |
2.4927 |
1.0982 |
2.7442 |
4.1853 |
3.6607 |
1.7694 |
3.1213 |
| 2.5272 |
1.7689 |
3.7543 |
| H11 |
2.1704 |
3.4247 |
2.4927 |
2.7442 |
1.0982 |
3.6607 |
4.1853 |
3.1213 |
1.7694 |
2.5272 |
| 3.7543 |
1.7689 |
| H12 |
2.1862 |
2.7480 |
2.5114 |
1.0984 |
3.4735 |
3.6569 |
2.5112 |
1.7709 |
3.8062 |
1.7689 |
3.7543 |
| 4.3389 |
| H13 |
2.1862 |
2.7480 |
2.5114 |
3.4735 |
1.0984 |
2.5112 |
3.6569 |
3.8062 |
1.7709 |
3.7543 |
1.7689 |
4.3389 |
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Maximum atom distance is 4.3389Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.