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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2NH (Methanimine)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h2H,1H2 INChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N
CCSD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0567 |
0.5870 |
0.0000 |
|
0.5896 |
0.0110 |
0.0000 |
| N2 |
0.0567 |
-0.6891 |
0.0000 |
|
-0.6826 |
0.1100 |
0.0000 |
| H3 |
-0.8419 |
1.2153 |
0.0000 |
|
1.1463 |
-0.9337 |
0.0000 |
| H4 |
1.0148 |
1.1106 |
0.0000 |
|
1.1860 |
0.9256 |
0.0000 |
| H5 |
-0.9101 |
-1.0238 |
0.0000 |
|
-1.0913 |
-0.8279 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2761 |
1.0965 |
1.0918 |
1.8787 |
| N2 |
1.2761 |
| 2.1057 |
2.0388 |
1.0231 |
| H3 |
1.0965 |
2.1057 |
| 1.8596 |
2.2401 |
| H4 |
1.0918 |
2.0388 |
1.8596 |
| 2.8742 |
| H5 |
1.8787 |
1.0231 |
2.2401 |
2.8742 |
|
Maximum atom distance is 2.8742Å
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 |
109.096 |
|
N2 |
C1 |
H3 |
124.960 |
|
N2 |
C1 |
H4 |
118.660 |
|
H3 |
C1 |
H4 |
116.380 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.