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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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0567 |
0.5875 |
0.0000 |
|
0.5901 |
0.0110 |
0.0000 |
| N2 |
0.0567 |
-0.6895 |
0.0000 |
|
-0.6831 |
0.1099 |
0.0000 |
| H3 |
-0.8424 |
1.2158 |
0.0000 |
|
1.1469 |
-0.9341 |
0.0000 |
| H4 |
1.0156 |
1.1102 |
0.0000 |
|
1.1855 |
0.9266 |
0.0000 |
| H5 |
-0.9100 |
-1.0241 |
0.0000 |
|
-1.0915 |
-0.8280 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.2770 |
1.0969 |
1.0921 |
1.8793 |
| N2 |
1.2770 |
| 2.1068 |
2.0392 |
1.0230 |
| H3 |
1.0969 |
2.1068 |
| 1.8610 |
2.2409 |
| H4 |
1.0921 |
2.0392 |
1.8610 |
| 2.8746 |
| H5 |
1.8793 |
1.0230 |
2.2409 |
2.8746 |
|
Maximum atom distance is 2.8746Å
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 |
109.089 |
|
N2 |
C1 |
H3 |
124.948 |
|
N2 |
C1 |
H4 |
118.595 |
|
H3 |
C1 |
H4 |
116.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.