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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
MP3=FULL/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0559 |
0.5867 |
0.0000 |
|
0.5893 |
0.0098 |
0.0000 |
N2 |
0.0559 |
-0.6861 |
0.0000 |
|
-0.6796 |
0.1096 |
0.0000 |
H3 |
-0.8385 |
1.2209 |
0.0000 |
|
1.1514 |
-0.9316 |
0.0000 |
H4 |
1.0108 |
1.1142 |
0.0000 |
|
1.1900 |
0.9204 |
0.0000 |
H5 |
-0.8996 |
-1.0526 |
0.0000 |
|
-1.1198 |
-0.8143 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2728 |
1.0965 |
1.0909 |
1.8974 |
N2 |
1.2728 |
| 2.1064 |
2.0379 |
1.0234 |
H3 |
1.0965 |
2.1064 |
| 1.8524 |
2.2743 |
H4 |
1.0909 |
2.0379 |
1.8524 |
| 2.8887 |
H5 |
1.8974 |
1.0234 |
2.2743 |
2.8887 |
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Maximum atom distance is 2.8887Å
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 |
110.983 |
|
N2 |
C1 |
H3 |
125.340 |
N2 |
C1 |
H4 |
118.917 |
|
H3 |
C1 |
H4 |
115.742 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.