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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
wB97X-D/CEP-121G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0555 |
0.5996 |
0.0000 |
|
0.6021 |
0.0085 |
0.0000 |
N2 |
0.0555 |
-0.6928 |
0.0000 |
|
-0.6863 |
0.1095 |
0.0000 |
H3 |
-0.8434 |
1.2313 |
0.0000 |
|
1.1616 |
-0.9371 |
0.0000 |
H4 |
1.0151 |
1.1170 |
0.0000 |
|
1.1930 |
0.9247 |
0.0000 |
H5 |
-0.8935 |
-1.0964 |
0.0000 |
|
-1.1629 |
-0.8051 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2924 |
1.0987 |
1.0902 |
1.9435 |
N2 |
1.2924 |
| 2.1237 |
2.0485 |
1.0313 |
H3 |
1.0987 |
2.1237 |
| 1.8620 |
2.3282 |
H4 |
1.0902 |
2.0485 |
1.8620 |
| 2.9227 |
H5 |
1.9435 |
1.0313 |
2.3282 |
2.9227 |
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Maximum atom distance is 2.9227Å
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 |
113.039 |
|
N2 |
C1 |
H3 |
125.093 |
N2 |
C1 |
H4 |
118.334 |
|
H3 |
C1 |
H4 |
116.573 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.