|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHNH (ethanimine)
1A' CS NH down
1910171554
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3 INChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0461 |
-0.6143 |
0.0000 |
|
1.2061 |
0.1314 |
0.0000 |
C2 |
0.0000 |
0.4845 |
0.0000 |
|
-0.1987 |
-0.4419 |
0.0000 |
N3 |
1.2898 |
0.3643 |
0.0000 |
|
-1.3257 |
0.1966 |
0.0000 |
H4 |
-0.5893 |
-1.6116 |
0.0000 |
|
1.1983 |
1.2283 |
0.0000 |
H5 |
-1.6931 |
-0.5241 |
0.8839 |
|
1.7591 |
-0.2162 |
0.8839 |
H6 |
-1.6931 |
-0.5241 |
-0.8839 |
|
1.7591 |
-0.2162 |
-0.8839 |
H7 |
-0.3836 |
1.5097 |
0.0000 |
|
-0.2692 |
-1.5342 |
0.0000 |
H8 |
1.6075 |
-0.6210 |
0.0000 |
|
-1.2115 |
1.2255 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5172 |
2.5326 |
1.0970 |
1.0991 |
1.0991 |
2.2250 |
2.6536 |
C2 |
1.5172 |
|
1.2954 |
2.1774 |
2.1599 |
2.1599 |
1.0946 |
1.9509 |
N3 |
2.5326 |
1.2954 |
| 2.7267 |
3.2354 |
3.2354 |
2.0278 |
1.0352 |
H4 |
1.0970 |
2.1774 |
2.7267 |
| 1.7840 |
1.7840 |
3.1281 |
2.4098 |
H5 |
1.0991 |
2.1599 |
3.2354 |
1.7840 |
| 1.7678 |
2.5753 |
3.4183 |
H6 |
1.0991 |
2.1599 |
3.2354 |
1.7840 |
1.7678 |
| 2.5753 |
3.4183 |
H7 |
2.2250 |
1.0946 |
2.0278 |
3.1281 |
2.5753 |
2.5753 |
| 2.9162 |
H8 |
2.6536 |
1.9509 |
1.0352 |
2.4098 |
3.4183 |
3.4183 |
2.9162 |
|
Maximum atom distance is 3.4183Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.270 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.894 |
|
C2 |
C1 |
H4 |
111.794 |
C2 |
C1 |
H5 |
110.267 |
|
C2 |
C1 |
H6 |
110.267 |
C2 |
N3 |
H8 |
113.196 |
|
N3 |
C2 |
H7 |
115.836 |
H4 |
C1 |
H5 |
108.653 |
|
H4 |
C1 |
H6 |
108.653 |
H5 |
C1 |
H6 |
107.068 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.