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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
PBEPBEultrafine/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0566 |
0.5900 |
0.0000 |
|
0.5841 |
0.1009 |
0.0000 |
N2 |
0.0566 |
-0.6911 |
0.0000 |
|
-0.6934 |
0.0043 |
0.0000 |
H3 |
-0.8467 |
1.2310 |
0.0000 |
|
1.2913 |
-0.7515 |
0.0000 |
H4 |
1.0254 |
1.1132 |
0.0000 |
|
1.0327 |
1.1064 |
0.0000 |
H5 |
-0.9139 |
-1.0462 |
0.0000 |
|
-0.9743 |
-0.9902 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2812 |
1.1076 |
1.1011 |
1.9024 |
N2 |
1.2812 |
| 2.1238 |
2.0480 |
1.0334 |
H3 |
1.1076 |
2.1238 |
| 1.8758 |
2.2782 |
H4 |
1.1011 |
2.0480 |
1.8758 |
| 2.9024 |
H5 |
1.9024 |
1.0334 |
2.2782 |
2.9024 |
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Maximum atom distance is 2.9024Å
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 |
110.096 |
|
N2 |
C1 |
H3 |
125.359 |
N2 |
C1 |
H4 |
118.369 |
|
H3 |
C1 |
H4 |
116.272 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.