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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 CHNH2 (aminomethylene)
1A' CS
1910171554
InChI=1S/CH3N/c1-2/h1H,2H2 INChIKey=
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0631 |
0.7867 |
0.0000 |
|
0.7777 |
0.1343 |
0.0000 |
| N2 |
0.0631 |
-0.5240 |
0.0000 |
|
-0.5276 |
0.0152 |
0.0000 |
| H3 |
-1.0076 |
1.0977 |
0.0000 |
|
1.1847 |
-0.9037 |
0.0000 |
| H4 |
-0.7588 |
-1.1286 |
0.0000 |
|
-1.0550 |
-0.8582 |
0.0000 |
| H5 |
0.9462 |
-1.0212 |
0.0000 |
|
-1.1029 |
0.8495 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 |
|
1.3107 |
1.1150 |
2.0842 |
2.0120 |
| N2 |
1.3107 |
| 1.9433 |
1.0204 |
1.0134 |
| H3 |
1.1150 |
1.9433 |
| 2.2402 |
2.8822 |
| H4 |
2.0842 |
1.0204 |
2.2402 |
| 1.7084 |
| H5 |
2.0120 |
1.0134 |
2.8822 |
1.7084 |
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Maximum atom distance is 2.8822Å
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 |
126.339 |
|
C1 |
N2 |
H5 |
119.379 |
|
N2 |
C1 |
H3 |
106.198 |
|
H4 |
N2 |
H5 |
114.281 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.