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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
MP3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0566 |
0.5839 |
0.0000 |
|
0.5779 |
0.1008 |
0.0000 |
| N2 |
0.0566 |
-0.6838 |
0.0000 |
|
-0.6861 |
0.0045 |
0.0000 |
| H3 |
-0.8403 |
1.2027 |
0.0000 |
|
1.2631 |
-0.7465 |
0.0000 |
| H4 |
1.0072 |
1.1072 |
0.0000 |
|
1.0275 |
1.0884 |
0.0000 |
| H5 |
-0.9026 |
-1.0264 |
0.0000 |
|
-0.9549 |
-0.9779 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2677 |
1.0897 |
1.0851 |
1.8743 |
| N2 |
1.2677 |
| 2.0889 |
2.0276 |
1.0185 |
| H3 |
1.0897 |
2.0889 |
| 1.8500 |
2.2300 |
| H4 |
1.0851 |
2.0276 |
1.8500 |
| 2.8635 |
| H5 |
1.8743 |
1.0185 |
2.2300 |
2.8635 |
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Maximum atom distance is 2.8635Å
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 |
109.657 |
|
N2 |
C1 |
H3 |
124.606 |
|
N2 |
C1 |
H4 |
118.833 |
|
H3 |
C1 |
H4 |
116.561 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.