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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=FULL/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0567 |
0.5856 |
0.0000 |
|
0.5882 |
0.0107 |
0.0000 |
N2 |
0.0567 |
-0.6856 |
0.0000 |
|
-0.6791 |
0.1101 |
0.0000 |
H3 |
-0.8402 |
1.2067 |
0.0000 |
|
1.1373 |
-0.9320 |
0.0000 |
H4 |
1.0087 |
1.1083 |
0.0000 |
|
1.1838 |
0.9190 |
0.0000 |
H5 |
-0.9050 |
-1.0290 |
0.0000 |
|
-1.0966 |
-0.8218 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2712 |
1.0909 |
1.0861 |
1.8793 |
N2 |
1.2712 |
| 2.0941 |
2.0309 |
1.0211 |
H3 |
1.0909 |
2.0941 |
| 1.8515 |
2.2367 |
H4 |
1.0861 |
2.0309 |
1.8515 |
| 2.8689 |
H5 |
1.8793 |
1.0211 |
2.2367 |
2.8689 |
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Maximum atom distance is 2.8689Å
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 |
109.651 |
|
N2 |
C1 |
H3 |
124.704 |
N2 |
C1 |
H4 |
118.771 |
|
H3 |
C1 |
H4 |
116.526 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.