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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 CH3CH2NH2 (Ethylamine)
1A' CS trans
1910171554
InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 INChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-N
B1B95/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.2981 |
-0.0844 |
0.0000 |
|
1.2847 |
0.2042 |
0.0000 |
C2 |
0.0000 |
0.5712 |
0.0000 |
|
0.0529 |
-0.5687 |
0.0000 |
C3 |
1.2049 |
-0.3547 |
0.0000 |
|
-1.2326 |
0.2417 |
0.0000 |
H4 |
2.1404 |
0.2046 |
0.0000 |
|
-2.1122 |
-0.4018 |
0.0000 |
H5 |
1.2003 |
-0.9974 |
0.8802 |
|
-1.2875 |
0.8821 |
0.8802 |
H6 |
1.2003 |
-0.9974 |
-0.8802 |
|
-1.2875 |
0.8821 |
-0.8802 |
H7 |
0.0402 |
1.2267 |
-0.8701 |
|
0.0735 |
-1.2251 |
-0.8701 |
H8 |
0.0402 |
1.2267 |
0.8701 |
|
0.0735 |
-1.2251 |
0.8701 |
H9 |
-1.3820 |
-0.6855 |
0.8081 |
|
1.3126 |
0.8104 |
0.8081 |
H10 |
-1.3820 |
-0.6855 |
-0.8081 |
|
1.3126 |
0.8104 |
-0.8081 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.4543 |
2.5176 |
3.4506 |
2.8019 |
2.8019 |
2.0657 |
2.0657 |
1.0106 |
1.0106 |
C2 |
1.4543 |
|
1.5196 |
2.1715 |
2.1624 |
2.1624 |
1.0902 |
1.0902 |
2.0352 |
2.0352 |
C3 |
2.5176 |
1.5196 |
|
1.0899 |
1.0899 |
1.0899 |
2.1482 |
2.1482 |
2.7303 |
2.7303 |
H4 |
3.4506 |
2.1715 |
1.0899 |
| 1.7616 |
1.7616 |
2.4925 |
2.4925 |
3.7218 |
3.7218 |
H5 |
2.8019 |
2.1624 |
1.0899 |
1.7616 |
| 1.7604 |
3.0588 |
2.5085 |
2.6021 |
3.1009 |
H6 |
2.8019 |
2.1624 |
1.0899 |
1.7616 |
1.7604 |
| 2.5085 |
3.0588 |
3.1009 |
2.6021 |
H7 |
2.0657 |
1.0902 |
2.1482 |
2.4925 |
3.0588 |
2.5085 |
| 1.7403 |
2.9146 |
2.3838 |
H8 |
2.0657 |
1.0902 |
2.1482 |
2.4925 |
2.5085 |
3.0588 |
1.7403 |
| 2.3838 |
2.9146 |
H9 |
1.0106 |
2.0352 |
2.7303 |
3.7218 |
2.6021 |
3.1009 |
2.9146 |
2.3838 |
| 1.6161 |
H10 |
1.0106 |
2.0352 |
2.7303 |
3.7218 |
3.1009 |
2.6021 |
2.3838 |
2.9146 |
1.6161 |
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Maximum atom distance is 3.7218Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.668 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
107.694 |
|
N1 |
C2 |
H8 |
107.694 |
C2 |
N1 |
H9 |
110.009 |
|
C2 |
N1 |
H10 |
110.009 |
C2 |
C3 |
H4 |
111.586 |
|
C2 |
C3 |
H5 |
110.852 |
C2 |
C3 |
H6 |
110.852 |
|
C3 |
C2 |
H7 |
109.705 |
C3 |
C2 |
H8 |
109.705 |
|
H4 |
C3 |
H5 |
107.835 |
H4 |
C3 |
H6 |
107.835 |
|
H5 |
C3 |
H6 |
107.723 |
H7 |
C2 |
H8 |
105.910 |
|
H9 |
N1 |
H10 |
106.185 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.