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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/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0565 |
0.5865 |
0.0000 |
|
0.5806 |
0.1004 |
0.0000 |
N2 |
0.0565 |
-0.6846 |
0.0000 |
|
-0.6869 |
0.0049 |
0.0000 |
H3 |
-0.8441 |
1.2018 |
0.0000 |
|
1.2619 |
-0.7514 |
0.0000 |
H4 |
1.0090 |
1.1094 |
0.0000 |
|
1.0304 |
1.0895 |
0.0000 |
H5 |
-0.8992 |
-1.0381 |
0.0000 |
|
-0.9676 |
-0.9747 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2710 |
1.0907 |
1.0866 |
1.8848 |
N2 |
1.2710 |
| 2.0903 |
2.0311 |
1.0190 |
H3 |
1.0907 |
2.0903 |
| 1.8553 |
2.2406 |
H4 |
1.0866 |
2.0311 |
1.8553 |
| 2.8728 |
H5 |
1.8848 |
1.0190 |
2.2406 |
2.8728 |
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Maximum atom distance is 2.8728Å
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 |
110.301 |
|
N2 |
C1 |
H3 |
124.347 |
N2 |
C1 |
H4 |
118.766 |
|
H3 |
C1 |
H4 |
116.888 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.