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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
PBEPBE/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0562 |
0.5867 |
0.0000 |
|
0.5807 |
0.1009 |
0.0000 |
| N2 |
0.0562 |
-0.6899 |
0.0000 |
|
-0.6922 |
0.0033 |
0.0000 |
| H3 |
-0.8401 |
1.2366 |
0.0000 |
|
1.2972 |
-0.7431 |
0.0000 |
| H4 |
1.0245 |
1.1134 |
0.0000 |
|
1.0319 |
1.1066 |
0.0000 |
| H5 |
-0.9154 |
-1.0408 |
0.0000 |
|
-0.9677 |
-0.9923 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2766 |
1.1072 |
1.1023 |
1.8954 |
| N2 |
1.2766 |
| 2.1248 |
2.0469 |
1.0330 |
| H3 |
1.1072 |
2.1248 |
| 1.8686 |
2.2786 |
| H4 |
1.1023 |
2.0469 |
1.8686 |
| 2.8989 |
| H5 |
1.8954 |
1.0330 |
2.2786 |
2.8989 |
|
Maximum atom distance is 2.8989Å
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 |
109.855 |
|
N2 |
C1 |
H3 |
125.945 |
|
N2 |
C1 |
H4 |
118.548 |
|
H3 |
C1 |
H4 |
115.507 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.