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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
MP2=FULL/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.3215 |
-0.1098 |
0.0000 |
|
1.3070 |
0.2239 |
0.0000 |
C2 |
0.0000 |
0.5904 |
0.0000 |
|
0.0511 |
-0.5881 |
0.0000 |
C3 |
1.2358 |
-0.3494 |
0.0000 |
|
-1.2614 |
0.2411 |
0.0000 |
H4 |
2.1686 |
0.2250 |
0.0000 |
|
-2.1410 |
-0.4120 |
0.0000 |
H5 |
1.2213 |
-0.9899 |
0.8891 |
|
-1.3025 |
0.8804 |
0.8891 |
H6 |
1.2213 |
-0.9899 |
-0.8891 |
|
-1.3025 |
0.8804 |
-0.8891 |
H7 |
0.0285 |
1.2372 |
-0.8826 |
|
0.0788 |
-1.2350 |
-0.8826 |
H8 |
0.0285 |
1.2372 |
0.8826 |
|
0.0788 |
-1.2350 |
0.8826 |
H9 |
-1.4164 |
-0.6982 |
0.8327 |
|
1.3506 |
0.8183 |
0.8327 |
H10 |
-1.4164 |
-0.6982 |
-0.8327 |
|
1.3506 |
0.8183 |
-0.8327 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.4955 |
2.5685 |
3.5061 |
2.8339 |
2.8339 |
2.1013 |
2.1013 |
1.0240 |
1.0240 |
C2 |
1.4955 |
|
1.5526 |
2.1992 |
2.1862 |
2.1862 |
1.0946 |
1.0946 |
2.0881 |
2.0881 |
C3 |
2.5685 |
1.5526 |
|
1.0955 |
1.0959 |
1.0959 |
2.1804 |
2.1804 |
2.8017 |
2.8017 |
H4 |
3.5061 |
2.1992 |
1.0955 |
| 1.7788 |
1.7788 |
2.5266 |
2.5266 |
3.7945 |
3.7945 |
H5 |
2.8339 |
2.1862 |
1.0959 |
1.7788 |
| 1.7782 |
3.0857 |
2.5264 |
2.6544 |
3.1634 |
H6 |
2.8339 |
2.1862 |
1.0959 |
1.7788 |
1.7782 |
| 2.5264 |
3.0857 |
3.1634 |
2.6544 |
H7 |
2.1013 |
1.0946 |
2.1804 |
2.5266 |
3.0857 |
2.5264 |
| 1.7652 |
2.9624 |
2.4158 |
H8 |
2.1013 |
1.0946 |
2.1804 |
2.5266 |
2.5264 |
3.0857 |
1.7652 |
| 2.4158 |
2.9624 |
H9 |
1.0240 |
2.0881 |
2.8017 |
3.7945 |
2.6544 |
3.1634 |
2.9624 |
2.4158 |
| 1.6653 |
H10 |
1.0240 |
2.0881 |
2.8017 |
3.7945 |
3.1634 |
2.6544 |
2.4158 |
2.9624 |
1.6653 |
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Maximum atom distance is 3.7945Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
114.832 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
107.436 |
|
N1 |
C2 |
H8 |
107.436 |
C2 |
N1 |
H9 |
110.547 |
|
C2 |
N1 |
H10 |
110.547 |
C2 |
C3 |
H4 |
111.122 |
|
C2 |
C3 |
H5 |
110.074 |
C2 |
C3 |
H6 |
110.074 |
|
C3 |
C2 |
H7 |
109.692 |
C3 |
C2 |
H8 |
109.692 |
|
H4 |
C3 |
H5 |
108.528 |
H4 |
C3 |
H6 |
108.528 |
|
H5 |
C3 |
H6 |
108.449 |
H7 |
C2 |
H8 |
107.478 |
|
H9 |
N1 |
H10 |
108.811 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.