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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
M06-2X/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.2949 |
0.2246 |
0.0000 |
|
0.1246 |
0.1869 |
0.2949 |
| N2 |
-0.9190 |
1.0449 |
0.0000 |
|
0.5795 |
0.8695 |
-0.9190 |
| H3 |
1.2176 |
0.8322 |
0.0000 |
|
0.4615 |
0.6925 |
1.2176 |
| C4 |
0.2949 |
-0.6390 |
1.2559 |
|
0.6906 |
-1.2283 |
0.2949 |
| C5 |
0.2949 |
-0.6390 |
-1.2559 |
|
-1.3995 |
0.1648 |
0.2949 |
| H6 |
-0.9178 |
1.6566 |
-0.8142 |
|
0.2413 |
1.8301 |
-0.9178 |
| H7 |
-0.9178 |
1.6566 |
0.8142 |
|
1.5963 |
0.9269 |
-0.9178 |
| H8 |
-0.6018 |
-1.2664 |
1.2704 |
|
0.3548 |
-1.7584 |
-0.6018 |
| H9 |
-0.6018 |
-1.2664 |
-1.2704 |
|
-1.7595 |
-0.3492 |
-0.6018 |
| H10 |
1.1795 |
-1.2823 |
1.2881 |
|
0.3607 |
-1.7814 |
1.1795 |
| H11 |
1.1795 |
-1.2823 |
-1.2881 |
|
-1.7830 |
-0.3526 |
1.1795 |
| H12 |
0.2932 |
-0.0208 |
2.1604 |
|
1.7862 |
-1.2155 |
0.2932 |
| H13 |
0.2932 |
-0.0208 |
-2.1604 |
|
-1.8092 |
1.1809 |
0.2932 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4651 |
1.1047 |
1.5242 |
1.5242 |
2.0455 |
2.0455 |
2.1544 |
2.1544 |
2.1708 |
2.1708 |
2.1743 |
2.1743 |
| N2 |
1.4651 |
| 2.1471 |
2.4262 |
2.4262 |
1.0184 |
1.0184 |
2.6564 |
2.6564 |
3.3880 |
3.3880 |
2.6968 |
2.6968 |
| H3 |
1.1047 |
2.1471 |
| 2.1431 |
2.1431 |
2.4295 |
2.4295 |
3.0542 |
3.0542 |
2.4762 |
2.4762 |
2.4999 |
2.4999 |
| C4 |
1.5242 |
2.4262 |
2.1431 |
| 2.5118 |
3.3206 |
2.6336 |
1.0945 |
2.7532 |
1.0942 |
2.7692 |
1.0956 |
3.4718 |
| C5 |
1.5242 |
2.4262 |
2.1431 |
2.5118 |
| 2.6336 |
3.3206 |
2.7532 |
1.0945 |
2.7692 |
1.0942 |
3.4718 |
1.0956 |
| H6 |
2.0455 |
1.0184 |
2.4295 |
3.3206 |
2.6336 |
| 1.6284 |
3.6041 |
2.9752 |
4.1780 |
3.6415 |
3.6234 |
2.4683 |
| H7 |
2.0455 |
1.0184 |
2.4295 |
2.6336 |
3.3206 |
1.6284 |
| 2.9752 |
3.6041 |
3.6415 |
4.1780 |
2.4683 |
3.6234 |
| H8 |
2.1544 |
2.6564 |
3.0542 |
1.0945 |
2.7532 |
3.6041 |
2.9752 |
| 2.5409 |
1.7814 |
3.1176 |
1.7733 |
3.7581 |
| H9 |
2.1544 |
2.6564 |
3.0542 |
2.7532 |
1.0945 |
2.9752 |
3.6041 |
2.5409 |
| 3.1176 |
1.7814 |
3.7581 |
1.7733 |
| H10 |
2.1708 |
3.3880 |
2.4762 |
1.0942 |
2.7692 |
4.1780 |
3.6415 |
1.7814 |
3.1176 |
| 2.5762 |
1.7714 |
3.7775 |
| H11 |
2.1708 |
3.3880 |
2.4762 |
2.7692 |
1.0942 |
3.6415 |
4.1780 |
3.1176 |
1.7814 |
2.5762 |
| 3.7775 |
1.7714 |
| H12 |
2.1743 |
2.6968 |
2.4999 |
1.0956 |
3.4718 |
3.6234 |
2.4683 |
1.7733 |
3.7581 |
1.7714 |
3.7775 |
| 4.3208 |
| H13 |
2.1743 |
2.6968 |
2.4999 |
3.4718 |
1.0956 |
2.4683 |
3.6234 |
3.7581 |
1.7733 |
3.7775 |
1.7714 |
4.3208 |
|
Maximum atom distance is 4.3208Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.496 |
|
N2 |
C1 |
C5 |
108.496 |
|
C4 |
C1 |
C5 |
110.967 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
109.591 |
|
C1 |
N2 |
H7 |
109.591 |
|
C1 |
C4 |
H8 |
109.619 |
|
C1 |
C4 |
H10 |
110.940 |
|
C1 |
C4 |
H12 |
111.131 |
|
C1 |
C5 |
H9 |
109.619 |
|
C1 |
C5 |
H11 |
110.940 |
|
C1 |
C5 |
H13 |
111.131 |
|
N2 |
C1 |
H3 |
112.588 |
|
H3 |
C1 |
C4 |
108.158 |
|
H3 |
C1 |
C5 |
108.158 |
|
H6 |
N2 |
H7 |
106.163 |
|
H8 |
C4 |
H10 |
108.965 |
|
H8 |
C4 |
H12 |
108.131 |
|
H9 |
C5 |
H11 |
108.965 |
|
H9 |
C5 |
H13 |
108.131 |
|
H10 |
C4 |
H12 |
107.979 |
|
H11 |
C5 |
H13 |
107.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.