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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
MP2/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3218 |
-0.1098 |
0.0000 |
|
1.3081 |
0.2197 |
0.0000 |
| C2 |
0.0000 |
0.5905 |
0.0000 |
|
0.0493 |
-0.5884 |
0.0000 |
| C3 |
1.2361 |
-0.3495 |
0.0000 |
|
-1.2609 |
0.2451 |
0.0000 |
| H4 |
2.1689 |
0.2252 |
0.0000 |
|
-2.1426 |
-0.4054 |
0.0000 |
| H5 |
1.2215 |
-0.9900 |
0.8892 |
|
-1.2999 |
0.8847 |
0.8892 |
| H6 |
1.2215 |
-0.9900 |
-0.8892 |
|
-1.2999 |
0.8847 |
-0.8892 |
| H7 |
0.0284 |
1.2373 |
-0.8828 |
|
0.0749 |
-1.2353 |
-0.8828 |
| H8 |
0.0284 |
1.2373 |
0.8828 |
|
0.0749 |
-1.2353 |
0.8828 |
| H9 |
-1.4162 |
-0.6986 |
0.8326 |
|
1.3529 |
0.8143 |
0.8326 |
| H10 |
-1.4162 |
-0.6986 |
-0.8326 |
|
1.3529 |
0.8143 |
-0.8326 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.4959 |
2.5691 |
3.5068 |
2.8345 |
2.8345 |
2.1017 |
2.1017 |
1.0241 |
1.0241 |
| C2 |
1.4959 |
|
1.5529 |
2.1995 |
2.1865 |
2.1865 |
1.0947 |
1.0947 |
2.0882 |
2.0882 |
| C3 |
2.5691 |
1.5529 |
|
1.0957 |
1.0960 |
1.0960 |
2.1807 |
2.1807 |
2.8017 |
2.8017 |
| H4 |
3.5068 |
2.1995 |
1.0957 |
| 1.7791 |
1.7791 |
2.5269 |
2.5269 |
3.7947 |
3.7947 |
| H5 |
2.8345 |
2.1865 |
1.0960 |
1.7791 |
| 1.7784 |
3.0862 |
2.5268 |
2.6543 |
3.1634 |
| H6 |
2.8345 |
2.1865 |
1.0960 |
1.7791 |
1.7784 |
| 2.5268 |
3.0862 |
3.1634 |
2.6543 |
| H7 |
2.1017 |
1.0947 |
2.1807 |
2.5269 |
3.0862 |
2.5268 |
| 1.7655 |
2.9626 |
2.4160 |
| H8 |
2.1017 |
1.0947 |
2.1807 |
2.5269 |
2.5268 |
3.0862 |
1.7655 |
| 2.4160 |
2.9626 |
| H9 |
1.0241 |
2.0882 |
2.8017 |
3.7947 |
2.6543 |
3.1634 |
2.9626 |
2.4160 |
| 1.6653 |
| H10 |
1.0241 |
2.0882 |
2.8017 |
3.7947 |
3.1634 |
2.6543 |
2.4160 |
2.9626 |
1.6653 |
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Maximum atom distance is 3.7947Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.837 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
107.429 |
|
N1 |
C2 |
H8 |
107.429 |
|
C2 |
N1 |
H9 |
110.518 |
|
C2 |
N1 |
H10 |
110.518 |
|
C2 |
C3 |
H4 |
111.115 |
|
C2 |
C3 |
H5 |
110.073 |
|
C2 |
C3 |
H6 |
110.073 |
|
C3 |
C2 |
H7 |
109.693 |
|
C3 |
C2 |
H8 |
109.693 |
|
H4 |
C3 |
H5 |
108.531 |
|
H4 |
C3 |
H6 |
108.531 |
|
H5 |
C3 |
H6 |
108.452 |
|
H7 |
C2 |
H8 |
107.486 |
|
H9 |
N1 |
H10 |
108.782 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.