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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/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2986 |
-0.0822 |
0.0000 |
|
1.2868 |
0.1926 |
0.0000 |
| C2 |
0.0000 |
0.5736 |
0.0000 |
|
0.0489 |
-0.5715 |
0.0000 |
| C3 |
1.2086 |
-0.3616 |
0.0000 |
|
-1.2350 |
0.2573 |
0.0000 |
| H4 |
2.1398 |
0.1996 |
0.0000 |
|
-2.1150 |
-0.3813 |
0.0000 |
| H5 |
1.2042 |
-1.0023 |
0.8789 |
|
-1.2852 |
0.8959 |
0.8789 |
| H6 |
1.2042 |
-1.0023 |
-0.8789 |
|
-1.2852 |
0.8959 |
-0.8789 |
| H7 |
0.0435 |
1.2239 |
-0.8689 |
|
0.0610 |
-1.2231 |
-0.8689 |
| H8 |
0.0435 |
1.2239 |
0.8689 |
|
0.0610 |
-1.2231 |
0.8689 |
| H9 |
-1.3983 |
-0.6696 |
0.8043 |
|
1.3361 |
0.7864 |
0.8043 |
| H10 |
-1.3983 |
-0.6696 |
-0.8043 |
|
1.3361 |
0.7864 |
-0.8043 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.4548 |
2.5227 |
3.4499 |
2.8076 |
2.8076 |
2.0645 |
2.0645 |
1.0009 |
1.0009 |
| C2 |
1.4548 |
|
1.5282 |
2.1722 |
2.1693 |
2.1693 |
1.0862 |
1.0862 |
2.0366 |
2.0366 |
| C3 |
2.5227 |
1.5282 |
|
1.0873 |
1.0876 |
1.0876 |
2.1509 |
2.1509 |
2.7455 |
2.7455 |
| H4 |
3.4499 |
2.1722 |
1.0873 |
| 1.7585 |
1.7585 |
2.4897 |
2.4897 |
3.7310 |
3.7310 |
| H5 |
2.8076 |
2.1693 |
1.0876 |
1.7585 |
| 1.7578 |
3.0591 |
2.5106 |
2.6247 |
3.1172 |
| H6 |
2.8076 |
2.1693 |
1.0876 |
1.7585 |
1.7578 |
| 2.5106 |
3.0591 |
3.1172 |
2.6247 |
| H7 |
2.0645 |
1.0862 |
2.1509 |
2.4897 |
3.0591 |
2.5106 |
| 1.7379 |
2.9092 |
2.3808 |
| H8 |
2.0645 |
1.0862 |
2.1509 |
2.4897 |
2.5106 |
3.0591 |
1.7379 |
| 2.3808 |
2.9092 |
| H9 |
1.0009 |
2.0366 |
2.7455 |
3.7310 |
2.6247 |
3.1172 |
2.9092 |
2.3808 |
| 1.6086 |
| H10 |
1.0009 |
2.0366 |
2.7455 |
3.7310 |
3.1172 |
2.6247 |
2.3808 |
2.9092 |
1.6086 |
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Maximum atom distance is 3.7310Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
115.471 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
107.795 |
|
N1 |
C2 |
H8 |
107.795 |
|
C2 |
N1 |
H9 |
110.700 |
|
C2 |
N1 |
H10 |
110.700 |
|
C2 |
C3 |
H4 |
111.189 |
|
C2 |
C3 |
H5 |
110.932 |
|
C2 |
C3 |
H6 |
110.932 |
|
C3 |
C2 |
H7 |
109.556 |
|
C3 |
C2 |
H8 |
109.556 |
|
H4 |
C3 |
H5 |
107.910 |
|
H4 |
C3 |
H6 |
107.910 |
|
H5 |
C3 |
H6 |
107.824 |
|
H7 |
C2 |
H8 |
106.259 |
|
H9 |
N1 |
H10 |
106.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.