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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
B1B95/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0561 |
0.5844 |
0.0000 |
|
0.5784 |
0.1003 |
0.0000 |
N2 |
0.0561 |
-0.6834 |
0.0000 |
|
-0.6857 |
0.0041 |
0.0000 |
H3 |
-0.8423 |
1.2130 |
0.0000 |
|
1.2734 |
-0.7478 |
0.0000 |
H4 |
1.0128 |
1.1088 |
0.0000 |
|
1.0288 |
1.0940 |
0.0000 |
H5 |
-0.9002 |
-1.0439 |
0.0000 |
|
-0.9726 |
-0.9768 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2678 |
1.0965 |
1.0910 |
1.8883 |
N2 |
1.2678 |
| 2.0985 |
2.0316 |
1.0220 |
H3 |
1.0965 |
2.0985 |
| 1.8580 |
2.2576 |
H4 |
1.0910 |
2.0316 |
1.8580 |
| 2.8798 |
H5 |
1.8883 |
1.0220 |
2.2576 |
2.8798 |
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Maximum atom distance is 2.8798Å
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 |
110.651 |
|
N2 |
C1 |
H3 |
124.982 |
N2 |
C1 |
H4 |
118.731 |
|
H3 |
C1 |
H4 |
116.286 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.