|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
mPW1PW91/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0626 |
0.7817 |
0.0000 |
|
0.7842 |
-0.0068 |
0.0000 |
| N2 |
0.0626 |
-0.5208 |
0.0000 |
|
-0.5132 |
0.1084 |
0.0000 |
| H3 |
-0.9974 |
1.0944 |
0.0000 |
|
1.0020 |
-1.0902 |
0.0000 |
| H4 |
-0.7572 |
-1.1212 |
0.0000 |
|
-1.1838 |
-0.6551 |
0.0000 |
| H5 |
0.9412 |
-1.0176 |
0.0000 |
|
-0.9304 |
1.0275 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3025 |
1.1051 |
2.0720 |
2.0023 |
| N2 |
1.3025 |
| 1.9320 |
1.0161 |
1.0093 |
| H3 |
1.1051 |
1.9320 |
| 2.2287 |
2.8668 |
| H4 |
2.0720 |
1.0161 |
2.2287 |
| 1.7015 |
| H5 |
2.0023 |
1.0093 |
2.8668 |
1.7015 |
|
Maximum atom distance is 2.8668Å
between atoms H3 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 |
H4 |
126.220 |
|
C1 |
N2 |
H5 |
119.483 |
|
N2 |
C1 |
H3 |
106.440 |
|
H4 |
N2 |
H5 |
114.297 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.