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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
B2PLYP/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0557 |
0.5866 |
0.0000 |
|
0.5806 |
0.1005 |
0.0000 |
| N2 |
0.0557 |
-0.6864 |
0.0000 |
|
-0.6886 |
0.0028 |
0.0000 |
| H3 |
-0.8362 |
1.2259 |
0.0000 |
|
1.2864 |
-0.7396 |
0.0000 |
| H4 |
1.0119 |
1.1126 |
0.0000 |
|
1.0317 |
1.0943 |
0.0000 |
| H5 |
-0.8992 |
-1.0538 |
0.0000 |
|
-0.9817 |
-0.9775 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2730 |
1.0973 |
1.0913 |
1.8981 |
| N2 |
1.2730 |
| 2.1100 |
2.0373 |
1.0232 |
| H3 |
1.0973 |
2.1100 |
| 1.8515 |
2.2806 |
| H4 |
1.0913 |
2.0373 |
1.8515 |
| 2.8889 |
| H5 |
1.8981 |
1.0232 |
2.2806 |
2.8889 |
|
Maximum atom distance is 2.8889Å
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 |
111.048 |
|
N2 |
C1 |
H3 |
125.632 |
|
N2 |
C1 |
H4 |
118.816 |
|
H3 |
C1 |
H4 |
115.552 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.