|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for NH2CH2CH2CH3 (1-Propanamine)
1A' CS
1910171554
InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 INChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4236 |
1.2916 |
0.0000 |
|
1.9167 |
0.1444 |
0.0000 |
| C2 |
0.0000 |
0.7481 |
0.0000 |
|
0.5429 |
-0.5147 |
0.0000 |
| C3 |
-0.0536 |
-0.7788 |
0.0000 |
|
-0.6021 |
0.4969 |
0.0000 |
| N4 |
-1.3826 |
-1.3774 |
0.0000 |
|
-1.9508 |
-0.0556 |
0.0000 |
| H5 |
1.4351 |
2.3885 |
0.0000 |
|
2.7207 |
-0.6019 |
0.0000 |
| H6 |
1.9778 |
0.9530 |
0.8861 |
|
2.0523 |
0.7795 |
0.8861 |
| H7 |
1.9778 |
0.9530 |
-0.8861 |
|
2.0523 |
0.7795 |
-0.8861 |
| H8 |
-0.5430 |
1.1245 |
0.8809 |
|
0.4424 |
-1.1677 |
0.8809 |
| H9 |
-0.5430 |
1.1245 |
-0.8809 |
|
0.4424 |
-1.1677 |
-0.8809 |
| H10 |
0.4868 |
-1.1624 |
-0.8782 |
|
-0.5086 |
1.1531 |
-0.8782 |
| H11 |
0.4868 |
-1.1624 |
0.8782 |
|
-0.5086 |
1.1531 |
0.8782 |
| H12 |
-1.9099 |
-1.0709 |
-0.8125 |
|
-2.0912 |
-0.6491 |
-0.8125 |
| H13 |
-1.9099 |
-1.0709 |
0.8125 |
|
-2.0912 |
-0.6491 |
0.8125 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5238 |
2.5433 |
3.8727 |
1.0970 |
1.0986 |
1.0986 |
2.1613 |
2.1613 |
2.7696 |
2.7696 |
4.1657 |
4.1657 |
| C2 |
1.5238 |
|
1.5278 |
2.5356 |
2.1796 |
2.1769 |
2.1769 |
1.1011 |
1.1011 |
2.1583 |
2.1583 |
2.7598 |
2.7598 |
| C3 |
2.5433 |
1.5278 |
|
1.4576 |
3.4998 |
2.8126 |
2.8126 |
2.1536 |
2.1536 |
1.1002 |
1.1002 |
2.0472 |
2.0472 |
| N4 |
3.8727 |
2.5356 |
1.4576 |
| 4.7034 |
4.1843 |
4.1843 |
2.7821 |
2.7821 |
2.0766 |
2.0766 |
1.0159 |
1.0159 |
| H5 |
1.0970 |
2.1796 |
3.4998 |
4.7034 |
| 1.7721 |
1.7721 |
2.5073 |
2.5073 |
3.7789 |
3.7789 |
4.8803 |
4.8803 |
| H6 |
1.0986 |
2.1769 |
2.8126 |
4.1843 |
1.7721 |
| 1.7722 |
2.5266 |
3.0832 |
3.1322 |
2.5880 |
4.7006 |
4.3835 |
| H7 |
1.0986 |
2.1769 |
2.8126 |
4.1843 |
1.7721 |
1.7722 |
| 3.0832 |
2.5266 |
2.5880 |
3.1322 |
4.3835 |
4.7006 |
| H8 |
2.1613 |
1.1011 |
2.1536 |
2.7821 |
2.5073 |
2.5266 |
3.0832 |
| 1.7618 |
3.0635 |
2.5081 |
3.0912 |
2.5870 |
| H9 |
2.1613 |
1.1011 |
2.1536 |
2.7821 |
2.5073 |
3.0832 |
2.5266 |
1.7618 |
| 2.5081 |
3.0635 |
2.5870 |
3.0912 |
| H10 |
2.7696 |
2.1583 |
1.1002 |
2.0766 |
3.7789 |
3.1322 |
2.5880 |
3.0635 |
2.5081 |
| 1.7564 |
2.3993 |
2.9345 |
| H11 |
2.7696 |
2.1583 |
1.1002 |
2.0766 |
3.7789 |
2.5880 |
3.1322 |
2.5081 |
3.0635 |
1.7564 |
| 2.9345 |
2.3993 |
| H12 |
4.1657 |
2.7598 |
2.0472 |
1.0159 |
4.8803 |
4.7006 |
4.3835 |
3.0912 |
2.5870 |
2.3993 |
2.9345 |
| 1.6250 |
| H13 |
4.1657 |
2.7598 |
2.0472 |
1.0159 |
4.8803 |
4.3835 |
4.7006 |
2.5870 |
3.0912 |
2.9345 |
2.3993 |
1.6250 |
|
Maximum atom distance is 4.8803Å
between atoms H5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.907 |
|
C2 |
C3 |
N4 |
116.259 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
109.802 |
|
C1 |
C2 |
H9 |
109.802 |
|
C2 |
C1 |
H5 |
111.500 |
|
C2 |
C1 |
H6 |
111.183 |
|
C2 |
C1 |
H7 |
111.183 |
|
C2 |
C3 |
H10 |
109.341 |
|
C2 |
C3 |
H11 |
109.341 |
|
C3 |
C2 |
H8 |
108.924 |
|
C3 |
C2 |
H9 |
108.924 |
|
C3 |
N4 |
H12 |
110.447 |
|
C3 |
N4 |
H13 |
110.447 |
|
N4 |
C3 |
H10 |
107.740 |
|
N4 |
C3 |
H11 |
107.740 |
|
H5 |
C1 |
H6 |
107.629 |
|
H5 |
C1 |
H7 |
107.629 |
|
H6 |
C1 |
H7 |
107.524 |
|
H8 |
C2 |
H9 |
106.256 |
|
H10 |
C3 |
H11 |
105.919 |
|
H12 |
N4 |
H13 |
106.215 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.