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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
HF/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2980 |
-0.1106 |
0.0000 |
|
1.2826 |
0.2279 |
0.0000 |
| C2 |
0.0000 |
0.5849 |
0.0000 |
|
0.0530 |
-0.5825 |
0.0000 |
| C3 |
1.2259 |
-0.3523 |
0.0000 |
|
-1.2528 |
0.2396 |
0.0000 |
| H4 |
2.1505 |
0.2151 |
0.0000 |
|
-2.1221 |
-0.4092 |
0.0000 |
| H5 |
1.2155 |
-0.9882 |
0.8792 |
|
-1.3001 |
0.8739 |
0.8792 |
| H6 |
1.2155 |
-0.9882 |
-0.8792 |
|
-1.3001 |
0.8739 |
-0.8792 |
| H7 |
0.0316 |
1.2267 |
-0.8713 |
|
0.0798 |
-1.2245 |
-0.8713 |
| H8 |
0.0316 |
1.2267 |
0.8713 |
|
0.0798 |
-1.2245 |
0.8713 |
| H9 |
-1.4573 |
-0.6567 |
0.8281 |
|
1.3917 |
0.7862 |
0.8281 |
| H10 |
-1.4573 |
-0.6567 |
-0.8281 |
|
1.3917 |
0.7862 |
-0.8281 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.4726 |
2.5355 |
3.4638 |
2.8037 |
2.8037 |
2.0773 |
2.0773 |
1.0047 |
1.0047 |
| C2 |
1.4726 |
|
1.5431 |
2.1820 |
2.1737 |
2.1737 |
1.0826 |
1.0826 |
2.0859 |
2.0859 |
| C3 |
2.5355 |
1.5431 |
|
1.0847 |
1.0852 |
1.0852 |
2.1630 |
2.1630 |
2.8246 |
2.8246 |
| H4 |
3.4638 |
2.1820 |
1.0847 |
| 1.7593 |
1.7593 |
2.5044 |
2.5044 |
3.8028 |
3.8028 |
| H5 |
2.8037 |
2.1737 |
1.0852 |
1.7593 |
| 1.7585 |
3.0613 |
2.5114 |
2.6937 |
3.1888 |
| H6 |
2.8037 |
2.1737 |
1.0852 |
1.7593 |
1.7585 |
| 2.5114 |
3.0613 |
3.1888 |
2.6937 |
| H7 |
2.0773 |
1.0826 |
2.1630 |
2.5044 |
3.0613 |
2.5114 |
| 1.7426 |
2.9414 |
2.4012 |
| H8 |
2.0773 |
1.0826 |
2.1630 |
2.5044 |
2.5114 |
3.0613 |
1.7426 |
| 2.4012 |
2.9414 |
| H9 |
1.0047 |
2.0859 |
2.8246 |
3.8028 |
2.6937 |
3.1888 |
2.9414 |
2.4012 |
| 1.6562 |
| H10 |
1.0047 |
2.0859 |
2.8246 |
3.8028 |
3.1888 |
2.6937 |
2.4012 |
2.9414 |
1.6562 |
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Maximum atom distance is 3.8028Å
between atoms H4 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
114.421 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
107.802 |
|
N1 |
C2 |
H8 |
107.802 |
|
C2 |
N1 |
H9 |
113.360 |
|
C2 |
N1 |
H10 |
113.360 |
|
C2 |
C3 |
H4 |
111.071 |
|
C2 |
C3 |
H5 |
110.378 |
|
C2 |
C3 |
H6 |
110.378 |
|
C3 |
C2 |
H7 |
109.683 |
|
C3 |
C2 |
H8 |
109.683 |
|
H4 |
C3 |
H5 |
108.345 |
|
H4 |
C3 |
H6 |
108.345 |
|
H5 |
C3 |
H6 |
108.238 |
|
H7 |
C2 |
H8 |
107.184 |
|
H9 |
N1 |
H10 |
111.024 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.