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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CHN (methylmethaniminyl radical)
2A' CS
1910171554
InChI=1S/C2H4N/c1-2-3/h2H,1H3 INChIKey=IBGMUOPBPGVUMD-UHFFFAOYSA-N
HF/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4907 |
0.0000 |
|
-0.2601 |
-0.4161 |
0.0000 |
| C2 |
-0.8701 |
-0.7371 |
0.0000 |
|
1.1285 |
0.1638 |
0.0000 |
| N3 |
1.2843 |
0.4505 |
0.0000 |
|
-1.3278 |
0.2988 |
0.0000 |
| H4 |
-0.4807 |
1.4585 |
0.0000 |
|
-0.3656 |
-1.4916 |
0.0000 |
| H5 |
-0.2703 |
-1.6368 |
0.0000 |
|
1.0968 |
1.2446 |
0.0000 |
| H6 |
-1.5094 |
-0.7487 |
0.8756 |
|
1.6767 |
-0.1653 |
0.8756 |
| H7 |
-1.5094 |
-0.7487 |
-0.8756 |
|
1.6767 |
-0.1653 |
-0.8756 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5048 |
1.2849 |
1.0806 |
2.1446 |
2.1403 |
2.1403 |
| C2 |
1.5048 |
| 2.4600 |
2.2299 |
1.0813 |
1.0842 |
1.0842 |
| N3 |
1.2849 |
2.4600 |
| 2.0325 |
2.6026 |
3.1637 |
3.1637 |
| H4 |
1.0806 |
2.2299 |
2.0325 |
| 3.1025 |
2.5878 |
2.5878 |
| H5 |
2.1446 |
1.0813 |
2.6026 |
3.1025 |
| 1.7580 |
1.7580 |
| H6 |
2.1403 |
1.0842 |
3.1637 |
2.5878 |
1.7580 |
| 1.7512 |
| H7 |
2.1403 |
1.0842 |
3.1637 |
2.5878 |
1.7580 |
1.7512 |
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Maximum atom distance is 3.1637Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
123.529 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.987 |
|
C1 |
C2 |
H6 |
110.465 |
|
C1 |
C2 |
H7 |
110.465 |
|
C2 |
C1 |
H4 |
118.266 |
|
N3 |
C1 |
H4 |
118.205 |
|
H5 |
C2 |
H6 |
108.552 |
|
H5 |
C2 |
H7 |
108.552 |
|
H6 |
C2 |
H7 |
107.724 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.