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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 CH3CHNH (ethanimine)
1A' CS NH up
1910171554
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3 INChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0304 |
-0.6409 |
0.0000 |
|
1.1974 |
0.1968 |
0.0000 |
| C2 |
0.0000 |
0.4488 |
0.0000 |
|
-0.1721 |
-0.4145 |
0.0000 |
| N3 |
1.2435 |
0.1930 |
0.0000 |
|
-1.2225 |
0.2987 |
0.0000 |
| H4 |
-0.5469 |
-1.6195 |
0.0000 |
|
1.1261 |
1.2860 |
0.0000 |
| H5 |
-1.6796 |
-0.5542 |
0.8797 |
|
1.7637 |
-0.1322 |
0.8797 |
| H6 |
-1.6796 |
-0.5542 |
-0.8797 |
|
1.7637 |
-0.1322 |
-0.8797 |
| H7 |
-0.4056 |
1.4724 |
0.0000 |
|
-0.1900 |
-1.5154 |
0.0000 |
| H8 |
1.7894 |
1.0575 |
0.0000 |
|
-2.0582 |
-0.2905 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4997 |
2.4220 |
1.0915 |
1.0967 |
1.0967 |
2.2037 |
3.2918 |
| C2 |
1.4997 |
|
1.2696 |
2.1394 |
2.1450 |
2.1450 |
1.1010 |
1.8902 |
| N3 |
2.4220 |
1.2696 |
| 2.5477 |
3.1427 |
3.1427 |
2.0873 |
1.0225 |
| H4 |
1.0915 |
2.1394 |
2.5477 |
| 1.7865 |
1.7865 |
3.0951 |
3.5532 |
| H5 |
1.0967 |
2.1450 |
3.1427 |
1.7865 |
| 1.7593 |
2.5503 |
3.9250 |
| H6 |
1.0967 |
2.1450 |
3.1427 |
1.7865 |
1.7593 |
| 2.5503 |
3.9250 |
| H7 |
2.2037 |
1.1010 |
2.0873 |
3.0951 |
2.5503 |
2.5503 |
| 2.2340 |
| H8 |
3.2918 |
1.8902 |
1.0225 |
3.5532 |
3.9250 |
3.9250 |
2.2340 |
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Maximum atom distance is 3.9250Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
121.887 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
114.847 |
|
C2 |
C1 |
H4 |
110.123 |
|
C2 |
C1 |
H5 |
110.448 |
|
C2 |
C1 |
H6 |
110.448 |
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C2 |
N3 |
H8 |
111.482 |
|
N3 |
C2 |
H7 |
123.265 |
|
H4 |
C1 |
H5 |
109.459 |
|
H4 |
C1 |
H6 |
109.459 |
|
H5 |
C1 |
H6 |
106.843 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.