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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
wB97X-D/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4858 |
0.0000 |
|
0.2726 |
0.4021 |
0.0000 |
| C2 |
-0.8366 |
-0.7648 |
0.0000 |
|
-1.1217 |
-0.1637 |
0.0000 |
| N3 |
1.2431 |
0.4901 |
0.0000 |
|
1.3040 |
-0.2918 |
0.0000 |
| H4 |
-0.5206 |
1.4501 |
0.0000 |
|
0.3827 |
1.4924 |
0.0000 |
| H5 |
-0.2046 |
-1.6494 |
0.0000 |
|
-1.0948 |
-1.2505 |
0.0000 |
| H6 |
-1.4782 |
-0.7787 |
0.8813 |
|
-1.6605 |
0.1849 |
0.8813 |
| H7 |
-1.4782 |
-0.7787 |
-0.8813 |
|
-1.6605 |
0.1849 |
-0.8813 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5047 |
1.2431 |
1.0958 |
2.1450 |
2.1356 |
2.1356 |
| C2 |
1.5047 |
| 2.4290 |
2.2373 |
1.0871 |
1.0902 |
1.0902 |
| N3 |
1.2431 |
2.4290 |
| 2.0080 |
2.5833 |
3.1293 |
3.1293 |
| H4 |
1.0958 |
2.2373 |
2.0080 |
| 3.1155 |
2.5809 |
2.5809 |
| H5 |
2.1450 |
1.0871 |
2.5833 |
3.1155 |
| 1.7768 |
1.7768 |
| H6 |
2.1356 |
1.0902 |
3.1293 |
2.5809 |
1.7768 |
| 1.7626 |
| H7 |
2.1356 |
1.0902 |
3.1293 |
2.5809 |
1.7768 |
1.7626 |
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Maximum atom distance is 3.1293Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
123.981 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.673 |
|
C1 |
C2 |
H6 |
109.741 |
|
C1 |
C2 |
H7 |
109.741 |
|
C2 |
C1 |
H4 |
117.855 |
|
N3 |
C1 |
H4 |
118.164 |
|
H5 |
C2 |
H6 |
109.379 |
|
H5 |
C2 |
H7 |
109.379 |
|
H6 |
C2 |
H7 |
107.878 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.