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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/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0742 |
0.5860 |
0.0000 |
|
0.5793 |
0.1154 |
0.0000 |
| N2 |
0.0742 |
-0.7117 |
0.0000 |
|
-0.7152 |
0.0237 |
0.0000 |
| H3 |
-0.8228 |
1.2239 |
0.0000 |
|
1.2789 |
-0.7343 |
0.0000 |
| H4 |
1.0368 |
1.1019 |
0.0000 |
|
1.0260 |
1.1120 |
0.0000 |
| H5 |
-0.8814 |
-1.1114 |
0.0000 |
|
-1.0464 |
-0.9577 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2977 |
1.1006 |
1.0921 |
1.9479 |
| N2 |
1.2977 |
| 2.1333 |
2.0533 |
1.0358 |
| H3 |
1.1006 |
2.1333 |
| 1.8636 |
2.3360 |
| H4 |
1.0921 |
2.0533 |
1.8636 |
| 2.9289 |
| H5 |
1.9479 |
1.0358 |
2.3360 |
2.9289 |
|
Maximum atom distance is 2.9289Å
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 |
112.698 |
|
N2 |
C1 |
H3 |
125.417 |
|
N2 |
C1 |
H4 |
118.188 |
|
H3 |
C1 |
H4 |
116.395 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.