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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
CCSD/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0563 |
0.5860 |
0.0000 |
|
0.5886 |
0.0104 |
0.0000 |
N2 |
0.0563 |
-0.6865 |
0.0000 |
|
-0.6800 |
0.1098 |
0.0000 |
H3 |
-0.8392 |
1.2122 |
0.0000 |
|
1.1430 |
-0.9314 |
0.0000 |
H4 |
1.0107 |
1.1103 |
0.0000 |
|
1.1859 |
0.9208 |
0.0000 |
H5 |
-0.9040 |
-1.0332 |
0.0000 |
|
-1.1006 |
-0.8205 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2725 |
1.0928 |
1.0889 |
1.8825 |
N2 |
1.2725 |
| 2.0994 |
2.0345 |
1.0210 |
H3 |
1.0928 |
2.0994 |
| 1.8527 |
2.2463 |
H4 |
1.0889 |
2.0345 |
1.8527 |
| 2.8741 |
H5 |
1.8825 |
1.0210 |
2.2463 |
2.8741 |
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Maximum atom distance is 2.8741Å
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 |
109.848 |
|
N2 |
C1 |
H3 |
124.963 |
N2 |
C1 |
H4 |
118.783 |
|
H3 |
C1 |
H4 |
116.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.