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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
BLYP/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0564 |
0.5892 |
0.0000 |
|
0.5831 |
0.1016 |
0.0000 |
N2 |
0.0564 |
-0.6926 |
0.0000 |
|
-0.6948 |
0.0028 |
0.0000 |
H3 |
-0.8381 |
1.2416 |
0.0000 |
|
1.3024 |
-0.7400 |
0.0000 |
H4 |
1.0240 |
1.1152 |
0.0000 |
|
1.0330 |
1.1068 |
0.0000 |
H5 |
-0.9186 |
-1.0440 |
0.0000 |
|
-0.9702 |
-0.9962 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2817 |
1.1071 |
1.1013 |
1.9021 |
N2 |
1.2817 |
| 2.1309 |
2.0504 |
1.0363 |
H3 |
1.1071 |
2.1309 |
| 1.8663 |
2.2870 |
H4 |
1.1013 |
2.0504 |
1.8663 |
| 2.9044 |
H5 |
1.9021 |
1.0363 |
2.2870 |
2.9044 |
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Maximum atom distance is 2.9044Å
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 |
109.826 |
|
N2 |
C1 |
H3 |
126.106 |
N2 |
C1 |
H4 |
118.530 |
|
H3 |
C1 |
H4 |
115.365 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.