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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
B2PLYP=FULL/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0561 |
0.5843 |
0.0000 |
|
0.5869 |
0.0099 |
0.0000 |
N2 |
0.0561 |
-0.6827 |
0.0000 |
|
-0.6762 |
0.1096 |
0.0000 |
H3 |
-0.8387 |
1.2065 |
0.0000 |
|
1.1367 |
-0.9311 |
0.0000 |
H4 |
1.0081 |
1.1062 |
0.0000 |
|
1.1821 |
0.9179 |
0.0000 |
H5 |
-0.8981 |
-1.0395 |
0.0000 |
|
-1.1070 |
-0.8135 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2670 |
1.0899 |
1.0857 |
1.8834 |
N2 |
1.2670 |
| 2.0904 |
2.0265 |
1.0187 |
H3 |
1.0899 |
2.0904 |
| 1.8496 |
2.2468 |
H4 |
1.0857 |
2.0265 |
1.8496 |
| 2.8702 |
H5 |
1.8834 |
1.0187 |
2.2468 |
2.8702 |
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Maximum atom distance is 2.8702Å
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 |
110.502 |
|
N2 |
C1 |
H3 |
124.813 |
N2 |
C1 |
H4 |
118.730 |
|
H3 |
C1 |
H4 |
116.456 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.