|
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
BLYP/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0640 |
-0.6367 |
0.0000 |
|
-1.2295 |
-0.1606 |
0.0000 |
C2 |
0.0000 |
0.4951 |
0.0000 |
|
0.1971 |
0.4542 |
0.0000 |
N3 |
1.3260 |
0.3920 |
0.0000 |
|
1.3725 |
-0.1683 |
0.0000 |
H4 |
-0.5806 |
-1.6352 |
0.0000 |
|
-1.1835 |
-1.2689 |
0.0000 |
H5 |
-1.7151 |
-0.5529 |
0.8970 |
|
-1.7934 |
0.1756 |
0.8970 |
H6 |
-1.7151 |
-0.5529 |
-0.8970 |
|
-1.7934 |
0.1756 |
-0.8970 |
H7 |
-0.4146 |
1.5313 |
0.0000 |
|
0.2293 |
1.5698 |
0.0000 |
H8 |
1.5269 |
-0.6843 |
0.0000 |
|
1.1283 |
-1.2355 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.5534 |
2.6020 |
1.1093 |
1.1116 |
1.1116 |
2.2633 |
2.5913 |
C2 |
1.5534 |
|
1.3300 |
2.2079 |
2.2010 |
2.2010 |
1.1161 |
1.9293 |
N3 |
2.6020 |
1.3300 |
| 2.7829 |
3.3084 |
3.3084 |
2.0803 |
1.0948 |
H4 |
1.1093 |
2.2079 |
2.7829 |
| 1.8064 |
1.8064 |
3.1709 |
2.3120 |
H5 |
1.1116 |
2.2010 |
3.3084 |
1.8064 |
| 1.7940 |
2.6153 |
3.3663 |
H6 |
1.1116 |
2.2010 |
3.3084 |
1.8064 |
1.7940 |
| 2.6153 |
3.3663 |
H7 |
2.2633 |
1.1161 |
2.0803 |
3.1709 |
2.6153 |
2.6153 |
| 2.9459 |
H8 |
2.5913 |
1.9293 |
1.0948 |
2.3120 |
3.3663 |
3.3663 |
2.9459 |
|
Maximum atom distance is 3.3663Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.784 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
114.966 |
|
C2 |
C1 |
H4 |
110.935 |
C2 |
C1 |
H5 |
110.256 |
|
C2 |
C1 |
H6 |
110.256 |
C2 |
N3 |
H8 |
105.017 |
|
N3 |
C2 |
H7 |
116.250 |
H4 |
C1 |
H5 |
108.855 |
|
H4 |
C1 |
H6 |
108.855 |
H5 |
C1 |
H6 |
107.604 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.