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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH2NH (Methanimine)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h2H,1H2 INChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N
MP3/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0564 |
0.5841 |
0.0000 |
|
0.5867 |
0.0104 |
0.0000 |
| N2 |
0.0564 |
-0.6830 |
0.0000 |
|
-0.6765 |
0.1098 |
0.0000 |
| H3 |
-0.8416 |
1.1997 |
0.0000 |
|
1.1300 |
-0.9332 |
0.0000 |
| H4 |
1.0069 |
1.1076 |
0.0000 |
|
1.1832 |
0.9169 |
0.0000 |
| H5 |
-0.8986 |
-1.0312 |
0.0000 |
|
-1.0986 |
-0.8149 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2671 |
1.0888 |
1.0851 |
1.8766 |
| N2 |
1.2671 |
| 2.0859 |
2.0272 |
1.0166 |
| H3 |
1.0888 |
2.0859 |
| 1.8508 |
2.2317 |
| H4 |
1.0851 |
2.0272 |
1.8508 |
| 2.8645 |
| H5 |
1.8766 |
1.0166 |
2.2317 |
2.8645 |
|
Maximum atom distance is 2.8645Å
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 |
110.033 |
|
N2 |
C1 |
H3 |
124.431 |
|
N2 |
C1 |
H4 |
118.845 |
|
H3 |
C1 |
H4 |
116.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.