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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/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2970 |
-0.0914 |
0.0000 |
|
1.2840 |
0.2047 |
0.0000 |
| C2 |
0.0000 |
0.5713 |
0.0000 |
|
0.0500 |
-0.5691 |
0.0000 |
| C3 |
1.2072 |
-0.3513 |
0.0000 |
|
-1.2333 |
0.2442 |
0.0000 |
| H4 |
2.1354 |
0.2113 |
0.0000 |
|
-2.1087 |
-0.3975 |
0.0000 |
| H5 |
1.2092 |
-0.9914 |
0.8759 |
|
-1.2914 |
0.8816 |
0.8759 |
| H6 |
1.2092 |
-0.9914 |
-0.8759 |
|
-1.2914 |
0.8816 |
-0.8759 |
| H7 |
0.0361 |
1.2207 |
-0.8656 |
|
0.0710 |
-1.2192 |
-0.8656 |
| H8 |
0.0361 |
1.2207 |
0.8656 |
|
0.0710 |
-1.2192 |
0.8656 |
| H9 |
-1.3952 |
-0.6749 |
0.8037 |
|
1.3307 |
0.7945 |
0.8037 |
| H10 |
-1.3952 |
-0.6749 |
-0.8037 |
|
1.3307 |
0.7945 |
-0.8037 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.4565 |
2.5176 |
3.4457 |
2.8032 |
2.8032 |
2.0611 |
2.0611 |
0.9980 |
0.9980 |
| C2 |
1.4565 |
|
1.5194 |
2.1656 |
2.1613 |
2.1613 |
1.0827 |
1.0827 |
2.0360 |
2.0360 |
| C3 |
2.5176 |
1.5194 |
|
1.0854 |
1.0849 |
1.0849 |
2.1429 |
2.1429 |
2.7429 |
2.7429 |
| H4 |
3.4457 |
2.1656 |
1.0854 |
| 1.7526 |
1.7526 |
2.4850 |
2.4850 |
3.7278 |
3.7278 |
| H5 |
2.8032 |
2.1613 |
1.0849 |
1.7526 |
| 1.7518 |
3.0499 |
2.5039 |
2.6246 |
3.1152 |
| H6 |
2.8032 |
2.1613 |
1.0849 |
1.7526 |
1.7518 |
| 2.5039 |
3.0499 |
3.1152 |
2.6246 |
| H7 |
2.0611 |
1.0827 |
2.1429 |
2.4850 |
3.0499 |
2.5039 |
| 1.7311 |
2.9032 |
2.3761 |
| H8 |
2.0611 |
1.0827 |
2.1429 |
2.4850 |
2.5039 |
3.0499 |
1.7311 |
| 2.3761 |
2.9032 |
| H9 |
0.9980 |
2.0360 |
2.7429 |
3.7278 |
2.6246 |
3.1152 |
2.9032 |
2.3761 |
| 1.6074 |
| H10 |
0.9980 |
2.0360 |
2.7429 |
3.7278 |
3.1152 |
2.6246 |
2.3761 |
2.9032 |
1.6074 |
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Maximum atom distance is 3.7278Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.548 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
107.615 |
|
N1 |
C2 |
H8 |
107.615 |
|
C2 |
N1 |
H9 |
110.712 |
|
C2 |
N1 |
H10 |
110.712 |
|
C2 |
C3 |
H4 |
111.394 |
|
C2 |
C3 |
H5 |
111.082 |
|
C2 |
C3 |
H6 |
111.082 |
|
C3 |
C2 |
H7 |
109.738 |
|
C3 |
C2 |
H8 |
109.738 |
|
H4 |
C3 |
H5 |
107.712 |
|
H4 |
C3 |
H6 |
107.712 |
|
H5 |
C3 |
H6 |
107.685 |
|
H7 |
C2 |
H8 |
106.151 |
|
H9 |
N1 |
H10 |
107.277 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.