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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
B97D3/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0562 |
0.5857 |
0.0000 |
|
0.5883 |
0.0101 |
0.0000 |
N2 |
0.0562 |
-0.6878 |
0.0000 |
|
-0.6813 |
0.1099 |
0.0000 |
H3 |
-0.8396 |
1.2296 |
0.0000 |
|
1.1600 |
-0.9334 |
0.0000 |
H4 |
1.0200 |
1.1100 |
0.0000 |
|
1.1865 |
0.9299 |
0.0000 |
H5 |
-0.9104 |
-1.0387 |
0.0000 |
|
-1.1069 |
-0.8262 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2735 |
1.1032 |
1.0972 |
1.8902 |
N2 |
1.2735 |
| 2.1163 |
2.0399 |
1.0283 |
H3 |
1.1032 |
2.1163 |
| 1.8635 |
2.2694 |
H4 |
1.0972 |
2.0399 |
1.8635 |
| 2.8885 |
H5 |
1.8902 |
1.0283 |
2.2694 |
2.8885 |
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Maximum atom distance is 2.8885Å
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 |
109.954 |
|
N2 |
C1 |
H3 |
125.711 |
N2 |
C1 |
H4 |
118.544 |
|
H3 |
C1 |
H4 |
115.746 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.