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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
B97D3/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0566 |
0.5893 |
0.0000 |
|
0.5919 |
0.0102 |
0.0000 |
| N2 |
0.0566 |
-0.6900 |
0.0000 |
|
-0.6835 |
0.1106 |
0.0000 |
| H3 |
-0.8503 |
1.2251 |
0.0000 |
|
1.1545 |
-0.9439 |
0.0000 |
| H4 |
1.0250 |
1.1152 |
0.0000 |
|
1.1922 |
0.9342 |
0.0000 |
| H5 |
-0.9109 |
-1.0457 |
0.0000 |
|
-1.1140 |
-0.8259 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2793 |
1.1076 |
1.1019 |
1.8998 |
| N2 |
1.2793 |
| 2.1190 |
2.0486 |
1.0308 |
| H3 |
1.1076 |
2.1190 |
| 1.8785 |
2.2716 |
| H4 |
1.1019 |
2.0486 |
1.8785 |
| 2.9012 |
| H5 |
1.8998 |
1.0308 |
2.2716 |
2.9012 |
|
Maximum atom distance is 2.9012Å
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 |
110.182 |
|
N2 |
C1 |
H3 |
125.032 |
|
N2 |
C1 |
H4 |
118.508 |
|
H3 |
C1 |
H4 |
116.460 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.