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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 CH3CHN (methylmethaniminyl radical)
2A' CS
1910171554
InChI=1S/C2H4N/c1-2-3/h2H,1H3 INChIKey=IBGMUOPBPGVUMD-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4816 |
0.0000 |
|
-0.2519 |
-0.4104 |
0.0000 |
| C2 |
-0.8385 |
-0.7821 |
0.0000 |
|
1.1237 |
0.2279 |
0.0000 |
| N3 |
1.2519 |
0.5187 |
0.0000 |
|
-1.3382 |
0.2129 |
0.0000 |
| H4 |
-0.5615 |
1.4432 |
0.0000 |
|
-0.2765 |
-1.5238 |
0.0000 |
| H5 |
-0.1945 |
-1.6705 |
0.0000 |
|
1.0397 |
1.3219 |
0.0000 |
| H6 |
-1.4881 |
-0.8000 |
0.8892 |
|
1.6868 |
-0.0967 |
0.8892 |
| H7 |
-1.4881 |
-0.8000 |
-0.8892 |
|
1.6868 |
-0.0967 |
-0.8892 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5166 |
1.2524 |
1.1136 |
2.1609 |
2.1558 |
2.1558 |
| C2 |
1.5166 |
| 2.4620 |
2.2426 |
1.0972 |
1.1014 |
1.1014 |
| N3 |
1.2524 |
2.4620 |
| 2.0355 |
2.6238 |
3.1681 |
3.1681 |
| H4 |
1.1136 |
2.2426 |
2.0355 |
| 3.1353 |
2.5848 |
2.5848 |
| H5 |
2.1609 |
1.0972 |
2.6238 |
3.1353 |
| 1.7950 |
1.7950 |
| H6 |
2.1558 |
1.1014 |
3.1681 |
2.5848 |
1.7950 |
| 1.7783 |
| H7 |
2.1558 |
1.1014 |
3.1681 |
2.5848 |
1.7950 |
1.7783 |
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Maximum atom distance is 3.1681Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
125.261 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.500 |
|
C1 |
C2 |
H6 |
109.854 |
|
C1 |
C2 |
H7 |
109.854 |
|
C2 |
C1 |
H4 |
116.156 |
|
N3 |
C1 |
H4 |
118.584 |
|
H5 |
C2 |
H6 |
109.456 |
|
H5 |
C2 |
H7 |
109.456 |
|
H6 |
C2 |
H7 |
107.670 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.