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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
PBE1PBE/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0550 |
0.5895 |
0.0000 |
|
0.5837 |
0.0996 |
0.0000 |
N2 |
0.0550 |
-0.6858 |
0.0000 |
|
-0.6880 |
0.0028 |
0.0000 |
H3 |
-0.8271 |
1.2413 |
0.0000 |
|
1.3005 |
-0.7305 |
0.0000 |
H4 |
1.0132 |
1.1092 |
0.0000 |
|
1.0290 |
1.0945 |
0.0000 |
H5 |
-0.9017 |
-1.0871 |
0.0000 |
|
-1.0155 |
-0.9816 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2753 |
1.0968 |
1.0900 |
1.9304 |
N2 |
1.2753 |
| 2.1194 |
2.0347 |
1.0375 |
H3 |
1.0968 |
2.1194 |
| 1.8450 |
2.3295 |
H4 |
1.0900 |
2.0347 |
1.8450 |
| 2.9138 |
H5 |
1.9304 |
1.0375 |
2.3295 |
2.9138 |
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Maximum atom distance is 2.9138Å
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 |
112.755 |
|
N2 |
C1 |
H3 |
126.456 |
N2 |
C1 |
H4 |
118.472 |
|
H3 |
C1 |
H4 |
115.072 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.