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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 CH2NH (Methanimine)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h2H,1H2 INChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N
B3LYP/6-311+G(3df,2p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0560 |
0.5830 |
0.0000 |
|
0.5770 |
0.1006 |
0.0000 |
N2 |
0.0560 |
-0.6804 |
0.0000 |
|
-0.6827 |
0.0037 |
0.0000 |
H3 |
-0.8427 |
1.2065 |
0.0000 |
|
1.2675 |
-0.7478 |
0.0000 |
H4 |
1.0087 |
1.1112 |
0.0000 |
|
1.0306 |
1.0909 |
0.0000 |
H5 |
-0.8944 |
-1.0531 |
0.0000 |
|
-0.9814 |
-0.9725 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2634 |
1.0938 |
1.0893 |
1.8921 |
N2 |
1.2634 |
| 2.0900 |
2.0292 |
1.0209 |
H3 |
1.0938 |
2.0900 |
| 1.8539 |
2.2602 |
H4 |
1.0893 |
2.0292 |
1.8539 |
| 2.8820 |
H5 |
1.8921 |
1.0209 |
2.2602 |
2.8820 |
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Maximum atom distance is 2.8820Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H5 |
111.411 |
|
N2 |
C1 |
H3 |
124.749 |
N2 |
C1 |
H4 |
119.004 |
|
H3 |
C1 |
H4 |
116.247 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.