|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH2NH (Methanimine)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h2H,1H2 INChIKey=WDWDWGRYHDPSDS-UHFFFAOYSA-N
LSDA/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0562 |
0.5805 |
0.0000 |
|
0.5745 |
0.1006 |
0.0000 |
| N2 |
0.0562 |
-0.6800 |
0.0000 |
|
-0.6823 |
0.0037 |
0.0000 |
| H3 |
-0.8472 |
1.2185 |
0.0000 |
|
1.2801 |
-0.7510 |
0.0000 |
| H4 |
1.0224 |
1.1091 |
0.0000 |
|
1.0272 |
1.1046 |
0.0000 |
| H5 |
-0.9054 |
-1.0506 |
0.0000 |
|
-0.9778 |
-0.9835 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2605 |
1.1060 |
1.1013 |
1.8934 |
| N2 |
1.2605 |
| 2.1025 |
2.0333 |
1.0305 |
| H3 |
1.1060 |
2.1025 |
| 1.8728 |
2.2698 |
| H4 |
1.1013 |
2.0333 |
1.8728 |
| 2.8949 |
| H5 |
1.8934 |
1.0305 |
2.2698 |
2.8949 |
|
Maximum atom distance is 2.8949Å
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 |
111.075 |
|
N2 |
C1 |
H3 |
125.230 |
|
N2 |
C1 |
H4 |
118.680 |
|
H3 |
C1 |
H4 |
116.090 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.