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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3031 |
-0.0849 |
0.0000 |
|
1.2927 |
0.1850 |
0.0000 |
| C2 |
0.0000 |
0.5710 |
0.0000 |
|
0.0440 |
-0.5693 |
0.0000 |
| C3 |
1.2110 |
-0.3550 |
0.0000 |
|
-1.2347 |
0.2607 |
0.0000 |
| H4 |
2.1500 |
0.2159 |
0.0000 |
|
-2.1270 |
-0.3809 |
0.0000 |
| H5 |
1.2119 |
-1.0029 |
0.8878 |
|
-1.2855 |
0.9065 |
0.8878 |
| H6 |
1.2119 |
-1.0029 |
-0.8878 |
|
-1.2855 |
0.9065 |
-0.8878 |
| H7 |
0.0372 |
1.2313 |
-0.8778 |
|
0.0578 |
-1.2305 |
-0.8778 |
| H8 |
0.0372 |
1.2313 |
0.8778 |
|
0.0578 |
-1.2305 |
0.8778 |
| H9 |
-1.3961 |
-0.6874 |
0.8126 |
|
1.3390 |
0.7929 |
0.8126 |
| H10 |
-1.3961 |
-0.6874 |
-0.8126 |
|
1.3390 |
0.7929 |
-0.8126 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.4589 |
2.5286 |
3.4662 |
2.8206 |
2.8206 |
2.0735 |
2.0735 |
1.0158 |
1.0158 |
| C2 |
1.4589 |
|
1.5245 |
2.1792 |
2.1758 |
2.1758 |
1.0990 |
1.0990 |
2.0477 |
2.0477 |
| C3 |
2.5286 |
1.5245 |
|
1.0990 |
1.0991 |
1.0991 |
2.1597 |
2.1597 |
2.7509 |
2.7509 |
| H4 |
3.4662 |
2.1792 |
1.0990 |
| 1.7759 |
1.7759 |
2.5031 |
2.5031 |
3.7485 |
3.7485 |
| H5 |
2.8206 |
2.1758 |
1.0991 |
1.7759 |
| 1.7756 |
3.0803 |
2.5241 |
2.6280 |
3.1292 |
| H6 |
2.8206 |
2.1758 |
1.0991 |
1.7759 |
1.7756 |
| 2.5241 |
3.0803 |
3.1292 |
2.6280 |
| H7 |
2.0735 |
1.0990 |
2.1597 |
2.5031 |
3.0803 |
2.5241 |
| 1.7556 |
2.9314 |
2.3958 |
| H8 |
2.0735 |
1.0990 |
2.1597 |
2.5031 |
2.5241 |
3.0803 |
1.7556 |
| 2.3958 |
2.9314 |
| H9 |
1.0158 |
2.0477 |
2.7509 |
3.7485 |
2.6280 |
3.1292 |
2.9314 |
2.3958 |
| 1.6251 |
| H10 |
1.0158 |
2.0477 |
2.7509 |
3.7485 |
3.1292 |
2.6280 |
2.3958 |
2.9314 |
1.6251 |
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Maximum atom distance is 3.7485Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.876 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
107.477 |
|
N1 |
C2 |
H8 |
107.477 |
|
C2 |
N1 |
H9 |
110.390 |
|
C2 |
N1 |
H10 |
110.390 |
|
C2 |
C3 |
H4 |
111.296 |
|
C2 |
C3 |
H5 |
111.021 |
|
C2 |
C3 |
H6 |
111.021 |
|
C3 |
C2 |
H7 |
109.758 |
|
C3 |
C2 |
H8 |
109.758 |
|
H4 |
C3 |
H5 |
107.791 |
|
H4 |
C3 |
H6 |
107.791 |
|
H5 |
C3 |
H6 |
107.760 |
|
H7 |
C2 |
H8 |
106.017 |
|
H9 |
N1 |
H10 |
106.238 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.