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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 CH3CH(NH2)CH3 (2-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3 INChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3653 |
0.0000 |
|
0.2037 |
0.3032 |
0.0000 |
| N2 |
-1.3857 |
-0.1026 |
0.0000 |
|
-0.0572 |
-0.0851 |
-1.3857 |
| H3 |
0.0668 |
1.4627 |
0.0000 |
|
0.8158 |
1.2140 |
0.0668 |
| C4 |
0.6865 |
-0.1481 |
1.2566 |
|
0.9604 |
-0.8238 |
0.6865 |
| C5 |
0.6865 |
-0.1481 |
-1.2566 |
|
-1.1257 |
0.5779 |
0.6865 |
| H6 |
-1.8732 |
0.2595 |
-0.8101 |
|
-0.5277 |
0.6673 |
-1.8732 |
| H7 |
-1.8732 |
0.2595 |
0.8101 |
|
0.8172 |
-0.2364 |
-1.8732 |
| H8 |
0.6515 |
-1.2369 |
1.2796 |
|
0.3723 |
-1.7403 |
0.6515 |
| H9 |
0.6515 |
-1.2369 |
-1.2796 |
|
-1.7520 |
-0.3129 |
0.6515 |
| H10 |
1.7278 |
0.1722 |
1.2913 |
|
1.1678 |
-0.5772 |
1.7278 |
| H11 |
1.7278 |
0.1722 |
-1.2913 |
|
-0.9757 |
0.8632 |
1.7278 |
| H12 |
0.1917 |
0.2257 |
2.1546 |
|
1.9142 |
-1.0144 |
0.1917 |
| H13 |
0.1917 |
0.2257 |
-2.1546 |
|
-1.6625 |
1.3890 |
0.1917 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4626 |
1.0994 |
1.5212 |
1.5212 |
2.0436 |
2.0436 |
2.1515 |
2.1515 |
2.1656 |
2.1656 |
2.1676 |
2.1676 |
| N2 |
1.4626 |
| 2.1354 |
2.4239 |
2.4239 |
1.0124 |
1.0124 |
2.6598 |
2.6598 |
3.3819 |
3.3819 |
2.6904 |
2.6904 |
| H3 |
1.0994 |
2.1354 |
| 2.1349 |
2.1349 |
2.4222 |
2.4222 |
3.0442 |
3.0442 |
2.4681 |
2.4681 |
2.4876 |
2.4876 |
| C4 |
1.5212 |
2.4239 |
2.1349 |
| 2.5133 |
3.3150 |
2.6301 |
1.0895 |
2.7603 |
1.0900 |
2.7711 |
1.0913 |
3.4671 |
| C5 |
1.5212 |
2.4239 |
2.1349 |
2.5133 |
| 2.6301 |
3.3150 |
2.7603 |
1.0895 |
2.7711 |
1.0900 |
3.4671 |
1.0913 |
| H6 |
2.0436 |
1.0124 |
2.4222 |
3.3150 |
2.6301 |
| 1.6203 |
3.6028 |
2.9722 |
4.1702 |
3.6340 |
3.6131 |
2.4643 |
| H7 |
2.0436 |
1.0124 |
2.4222 |
2.6301 |
3.3150 |
1.6203 |
| 2.9722 |
3.6028 |
3.6340 |
4.1702 |
2.4643 |
3.6131 |
| H8 |
2.1515 |
2.6598 |
3.0442 |
1.0895 |
2.7603 |
3.6028 |
2.9722 |
| 2.5592 |
1.7732 |
3.1230 |
1.7652 |
3.7609 |
| H9 |
2.1515 |
2.6598 |
3.0442 |
2.7603 |
1.0895 |
2.9722 |
3.6028 |
2.5592 |
| 3.1230 |
1.7732 |
3.7609 |
1.7652 |
| H10 |
2.1656 |
3.3819 |
2.4681 |
1.0900 |
2.7711 |
4.1702 |
3.6340 |
1.7732 |
3.1230 |
| 2.5825 |
1.7628 |
3.7731 |
| H11 |
2.1656 |
3.3819 |
2.4681 |
2.7711 |
1.0900 |
3.6340 |
4.1702 |
3.1230 |
1.7732 |
2.5825 |
| 3.7731 |
1.7628 |
| H12 |
2.1676 |
2.6904 |
2.4876 |
1.0913 |
3.4671 |
3.6131 |
2.4643 |
1.7652 |
3.7609 |
1.7628 |
3.7731 |
| 4.3092 |
| H13 |
2.1676 |
2.6904 |
2.4876 |
3.4671 |
1.0913 |
2.4643 |
3.6131 |
3.7609 |
1.7652 |
3.7731 |
1.7628 |
4.3092 |
|
Maximum atom distance is 4.3092Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.639 |
|
N2 |
C1 |
C5 |
108.639 |
|
C4 |
C1 |
C5 |
111.399 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
109.983 |
|
C1 |
N2 |
H7 |
109.983 |
|
C1 |
C4 |
H8 |
109.890 |
|
C1 |
C4 |
H10 |
110.986 |
|
C1 |
C4 |
H12 |
111.073 |
|
C1 |
C5 |
H9 |
109.890 |
|
C1 |
C5 |
H11 |
110.986 |
|
C1 |
C5 |
H13 |
111.073 |
|
N2 |
C1 |
H3 |
112.138 |
|
H3 |
C1 |
C4 |
108.028 |
|
H3 |
C1 |
C5 |
108.028 |
|
H6 |
N2 |
H7 |
106.297 |
|
H8 |
C4 |
H10 |
108.886 |
|
H8 |
C4 |
H12 |
108.082 |
|
H9 |
C5 |
H11 |
108.886 |
|
H9 |
C5 |
H13 |
108.082 |
|
H10 |
C4 |
H12 |
107.835 |
|
H11 |
C5 |
H13 |
107.835 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.