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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4845 |
0.0000 |
|
-0.2750 |
-0.3989 |
0.0000 |
| C2 |
-0.8300 |
-0.7731 |
0.0000 |
|
1.1221 |
0.1654 |
0.0000 |
| N3 |
1.2354 |
0.5046 |
0.0000 |
|
-1.3035 |
0.2858 |
0.0000 |
| H4 |
-0.5380 |
1.4388 |
0.0000 |
|
-0.3737 |
-1.4900 |
0.0000 |
| H5 |
-0.1880 |
-1.6511 |
0.0000 |
|
1.0919 |
1.2527 |
0.0000 |
| H6 |
-1.4710 |
-0.7939 |
0.8823 |
|
1.6618 |
-0.1813 |
0.8823 |
| H7 |
-1.4710 |
-0.7939 |
-0.8823 |
|
1.6618 |
-0.1813 |
-0.8823 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5068 |
1.2356 |
1.0955 |
2.1439 |
2.1394 |
2.1394 |
| C2 |
1.5068 |
| 2.4287 |
2.2311 |
1.0877 |
1.0908 |
1.0908 |
| N3 |
1.2356 |
2.4287 |
| 2.0045 |
2.5833 |
3.1288 |
3.1288 |
| H4 |
1.0955 |
2.2311 |
2.0045 |
| 3.1097 |
2.5757 |
2.5757 |
| H5 |
2.1439 |
1.0877 |
2.5833 |
3.1097 |
| 1.7775 |
1.7775 |
| H6 |
2.1394 |
1.0908 |
3.1288 |
2.5757 |
1.7775 |
| 1.7647 |
| H7 |
2.1394 |
1.0908 |
3.1288 |
2.5757 |
1.7775 |
1.7647 |
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Maximum atom distance is 3.1288Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
124.356 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.402 |
|
C1 |
C2 |
H6 |
109.857 |
|
C1 |
C2 |
H7 |
109.857 |
|
C2 |
C1 |
H4 |
117.163 |
|
N3 |
C1 |
H4 |
118.482 |
|
H5 |
C2 |
H6 |
109.356 |
|
H5 |
C2 |
H7 |
109.356 |
|
H6 |
C2 |
H7 |
107.972 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.