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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
B3LYP/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0547 |
0.5938 |
0.0000 |
|
0.5878 |
0.1005 |
0.0000 |
N2 |
0.0547 |
-0.6873 |
0.0000 |
|
-0.6895 |
0.0013 |
0.0000 |
H3 |
-0.8340 |
1.2369 |
0.0000 |
|
1.2978 |
-0.7357 |
0.0000 |
H4 |
1.0124 |
1.1133 |
0.0000 |
|
1.0315 |
1.0955 |
0.0000 |
H5 |
-0.8896 |
-1.1020 |
0.0000 |
|
-1.0298 |
-0.9722 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
C1 |
|
1.2811 |
1.0970 |
1.0895 |
1.9410 |
N2 |
1.2811 |
| 2.1195 |
2.0394 |
1.0313 |
H3 |
1.0970 |
2.1195 |
| 1.8505 |
2.3396 |
H4 |
1.0895 |
2.0394 |
1.8505 |
| 2.9197 |
H5 |
1.9410 |
1.0313 |
2.3396 |
2.9197 |
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Maximum atom distance is 2.9197Å
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 |
113.712 |
|
N2 |
C1 |
H3 |
125.889 |
N2 |
C1 |
H4 |
118.478 |
|
H3 |
C1 |
H4 |
115.634 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.