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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3623 |
0.0000 |
|
0.2012 |
0.3013 |
0.0000 |
| N2 |
-1.3934 |
-0.1047 |
0.0000 |
|
-0.0582 |
-0.0871 |
-1.3934 |
| H3 |
0.0670 |
1.4613 |
0.0000 |
|
0.8116 |
1.2152 |
0.0670 |
| C4 |
0.6902 |
-0.1457 |
1.2625 |
|
0.9690 |
-0.8224 |
0.6902 |
| C5 |
0.6902 |
-0.1457 |
-1.2625 |
|
-1.1308 |
0.5800 |
0.6902 |
| H6 |
-1.8854 |
0.2483 |
-0.8128 |
|
-0.5380 |
0.6579 |
-1.8854 |
| H7 |
-1.8854 |
0.2483 |
0.8128 |
|
0.8138 |
-0.2450 |
-1.8854 |
| H8 |
0.6658 |
-1.2361 |
1.2936 |
|
0.3892 |
-1.7464 |
0.6658 |
| H9 |
0.6658 |
-1.2361 |
-1.2936 |
|
-1.7623 |
-0.3094 |
0.6658 |
| H10 |
1.7298 |
0.1826 |
1.2987 |
|
1.1814 |
-0.5694 |
1.7298 |
| H11 |
1.7298 |
0.1826 |
-1.2987 |
|
-0.9786 |
0.8732 |
1.7298 |
| H12 |
0.1922 |
0.2283 |
2.1599 |
|
1.9229 |
-1.0097 |
0.1922 |
| H13 |
0.1922 |
0.2283 |
-2.1599 |
|
-1.6693 |
1.3895 |
0.1922 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.4696 |
1.1010 |
1.5259 |
1.5259 |
2.0563 |
2.0563 |
2.1614 |
2.1614 |
2.1706 |
2.1706 |
2.1725 |
2.1725 |
| N2 |
1.4696 |
| 2.1413 |
2.4366 |
2.4366 |
1.0136 |
1.0136 |
2.6821 |
2.6821 |
3.3947 |
3.3947 |
2.7000 |
2.7000 |
| H3 |
1.1010 |
2.1413 |
| 2.1365 |
2.1365 |
2.4380 |
2.4380 |
3.0509 |
3.0509 |
2.4671 |
2.4671 |
2.4901 |
2.4901 |
| C4 |
1.5259 |
2.4366 |
2.1365 |
| 2.5250 |
3.3310 |
2.6440 |
1.0911 |
2.7791 |
1.0909 |
2.7836 |
1.0923 |
3.4786 |
| C5 |
1.5259 |
2.4366 |
2.1365 |
2.5250 |
| 2.6440 |
3.3310 |
2.7791 |
1.0911 |
2.7836 |
1.0909 |
3.4786 |
1.0923 |
| H6 |
2.0563 |
1.0136 |
2.4380 |
3.3310 |
2.6440 |
| 1.6256 |
3.6261 |
2.9905 |
4.1872 |
3.6483 |
3.6268 |
2.4761 |
| H7 |
2.0563 |
1.0136 |
2.4380 |
2.6440 |
3.3310 |
1.6256 |
| 2.9905 |
3.6261 |
3.6483 |
4.1872 |
2.4761 |
3.6268 |
| H8 |
2.1614 |
2.6821 |
3.0509 |
1.0911 |
2.7791 |
3.6261 |
2.9905 |
| 2.5873 |
1.7734 |
3.1409 |
1.7661 |
3.7809 |
| H9 |
2.1614 |
2.6821 |
3.0509 |
2.7791 |
1.0911 |
2.9905 |
3.6261 |
2.5873 |
| 3.1409 |
1.7734 |
3.7809 |
1.7661 |
| H10 |
2.1706 |
3.3947 |
2.4671 |
1.0909 |
2.7836 |
4.1872 |
3.6483 |
1.7734 |
3.1409 |
| 2.5974 |
1.7630 |
3.7853 |
| H11 |
2.1706 |
3.3947 |
2.4671 |
2.7836 |
1.0909 |
3.6483 |
4.1872 |
3.1409 |
1.7734 |
2.5974 |
| 3.7853 |
1.7630 |
| H12 |
2.1725 |
2.7000 |
2.4901 |
1.0923 |
3.4786 |
3.6268 |
2.4761 |
1.7661 |
3.7809 |
1.7630 |
3.7853 |
| 4.3197 |
| H13 |
2.1725 |
2.7000 |
2.4901 |
3.4786 |
1.0923 |
2.4761 |
3.6268 |
3.7809 |
1.7661 |
3.7853 |
1.7630 |
4.3197 |
|
Maximum atom distance is 4.3197Å
between atoms H12 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
C4 |
108.848 |
|
N2 |
C1 |
C5 |
108.848 |
|
C4 |
C1 |
C5 |
111.665 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H6 |
110.461 |
|
C1 |
N2 |
H7 |
110.461 |
|
C1 |
C4 |
H8 |
110.255 |
|
C1 |
C4 |
H10 |
110.997 |
|
C1 |
C4 |
H12 |
111.072 |
|
C1 |
C5 |
H9 |
110.255 |
|
C1 |
C5 |
H11 |
110.997 |
|
C1 |
C5 |
H13 |
111.072 |
|
N2 |
C1 |
H3 |
112.018 |
|
H3 |
C1 |
C4 |
107.744 |
|
H3 |
C1 |
C5 |
107.744 |
|
H6 |
N2 |
H7 |
106.632 |
|
H8 |
C4 |
H10 |
108.731 |
|
H8 |
C4 |
H12 |
107.973 |
|
H9 |
C5 |
H11 |
108.731 |
|
H9 |
C5 |
H13 |
107.973 |
|
H10 |
C4 |
H12 |
107.709 |
|
H11 |
C5 |
H13 |
107.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.