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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 CH3CH2NH2 (Ethylamine)
1A' CS trans
1910171554
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 INChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-N
HF/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3178 |
-0.0508 |
0.0000 |
|
1.3090 |
0.1603 |
0.0000 |
| C2 |
0.0000 |
0.5915 |
0.0000 |
|
0.0492 |
-0.5894 |
0.0000 |
| C3 |
1.2005 |
-0.3678 |
0.0000 |
|
-1.2270 |
0.2665 |
0.0000 |
| H4 |
2.1407 |
0.1812 |
0.0000 |
|
-2.1182 |
-0.3588 |
0.0000 |
| H5 |
1.1879 |
-1.0089 |
0.8801 |
|
-1.2677 |
0.9065 |
0.8801 |
| H6 |
1.1879 |
-1.0089 |
-0.8801 |
|
-1.2677 |
0.9065 |
-0.8801 |
| H7 |
0.0511 |
1.2404 |
-0.8709 |
|
0.0523 |
-1.2403 |
-0.8709 |
| H8 |
0.0511 |
1.2404 |
0.8709 |
|
0.0523 |
-1.2403 |
0.8709 |
| H9 |
-1.4160 |
-0.6425 |
0.8054 |
|
1.3576 |
0.7582 |
0.8054 |
| H10 |
-1.4160 |
-0.6425 |
-0.8054 |
|
1.3576 |
0.7582 |
-0.8054 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.4660 |
2.5382 |
3.4663 |
2.8233 |
2.8233 |
2.0735 |
2.0735 |
1.0042 |
1.0042 |
| C2 |
1.4660 |
|
1.5367 |
2.1797 |
2.1787 |
2.1787 |
1.0873 |
1.0873 |
2.0436 |
2.0436 |
| C3 |
2.5382 |
1.5367 |
|
1.0888 |
1.0889 |
1.0889 |
2.1600 |
2.1600 |
2.7514 |
2.7514 |
| H4 |
3.4663 |
2.1797 |
1.0888 |
| 1.7604 |
1.7604 |
2.4993 |
2.4993 |
3.7386 |
3.7386 |
| H5 |
2.8233 |
2.1787 |
1.0889 |
1.7604 |
| 1.7601 |
3.0687 |
2.5202 |
2.6305 |
3.1233 |
| H6 |
2.8233 |
2.1787 |
1.0889 |
1.7604 |
1.7601 |
| 2.5202 |
3.0687 |
3.1233 |
2.6305 |
| H7 |
2.0735 |
1.0873 |
2.1600 |
2.4993 |
3.0687 |
2.5202 |
| 1.7417 |
2.9168 |
2.3879 |
| H8 |
2.0735 |
1.0873 |
2.1600 |
2.4993 |
2.5202 |
3.0687 |
1.7417 |
| 2.3879 |
2.9168 |
| H9 |
1.0042 |
2.0436 |
2.7514 |
3.7386 |
2.6305 |
3.1233 |
2.9168 |
2.3879 |
| 1.6108 |
| H10 |
1.0042 |
2.0436 |
2.7514 |
3.7386 |
3.1233 |
2.6305 |
2.3879 |
2.9168 |
1.6108 |
|
Maximum atom distance is 3.7386Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.391 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
107.684 |
|
N1 |
C2 |
H8 |
107.684 |
|
C2 |
N1 |
H9 |
110.246 |
|
C2 |
N1 |
H10 |
110.246 |
|
C2 |
C3 |
H4 |
111.094 |
|
C2 |
C3 |
H5 |
111.006 |
|
C2 |
C3 |
H6 |
111.006 |
|
C3 |
C2 |
H7 |
109.622 |
|
C3 |
C2 |
H8 |
109.622 |
|
H4 |
C3 |
H5 |
107.874 |
|
H4 |
C3 |
H6 |
107.874 |
|
H5 |
C3 |
H6 |
107.841 |
|
H7 |
C2 |
H8 |
106.447 |
|
H9 |
N1 |
H10 |
106.645 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.