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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
PBEPBE/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4970 |
0.0000 |
|
-0.2774 |
-0.4124 |
0.0000 |
| C2 |
-0.8860 |
-0.7660 |
0.0000 |
|
1.1627 |
0.1412 |
0.0000 |
| N3 |
1.3145 |
0.4803 |
0.0000 |
|
-1.3588 |
0.3350 |
0.0000 |
| H4 |
-0.5488 |
1.4730 |
0.0000 |
|
-0.3666 |
-1.5285 |
0.0000 |
| H5 |
-0.2616 |
-1.6784 |
0.0000 |
|
1.1538 |
1.2468 |
0.0000 |
| H6 |
-1.5374 |
-0.7712 |
0.8973 |
|
1.7061 |
-0.2180 |
0.8973 |
| H7 |
-1.5374 |
-0.7712 |
-0.8973 |
|
1.7061 |
-0.2180 |
-0.8973 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5428 |
1.3146 |
1.1196 |
2.1911 |
2.1857 |
2.1857 |
| C2 |
1.5428 |
| 2.5289 |
2.2642 |
1.1056 |
1.1088 |
1.1088 |
| N3 |
1.3146 |
2.5289 |
| 2.1112 |
2.6728 |
3.2411 |
3.2411 |
| H4 |
1.1196 |
2.2642 |
2.1112 |
| 3.1644 |
2.6113 |
2.6113 |
| H5 |
2.1911 |
1.1056 |
2.6728 |
3.1644 |
| 1.8044 |
1.8044 |
| H6 |
2.1857 |
1.1088 |
3.2411 |
2.6113 |
1.8044 |
| 1.7946 |
| H7 |
2.1857 |
1.1088 |
3.2411 |
2.6113 |
1.8044 |
1.7946 |
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Maximum atom distance is 3.2411Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
124.317 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.567 |
|
C1 |
C2 |
H6 |
109.948 |
|
C1 |
C2 |
H7 |
109.948 |
|
C2 |
C1 |
H4 |
115.602 |
|
N3 |
C1 |
H4 |
120.080 |
|
H5 |
C2 |
H6 |
109.145 |
|
H5 |
C2 |
H7 |
109.145 |
|
H6 |
C2 |
H7 |
108.039 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.