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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
MP4=FULL/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4796 |
0.0000 |
|
0.2747 |
0.3931 |
0.0000 |
| C2 |
-0.8202 |
-0.7831 |
0.0000 |
|
-1.1209 |
-0.1720 |
0.0000 |
| N3 |
1.2242 |
0.5219 |
0.0000 |
|
1.3024 |
-0.2735 |
0.0000 |
| H4 |
-0.5538 |
1.4225 |
0.0000 |
|
0.3609 |
1.4833 |
0.0000 |
| H5 |
-0.1762 |
-1.6552 |
0.0000 |
|
-1.0926 |
-1.2558 |
0.0000 |
| H6 |
-1.4590 |
-0.8000 |
0.8800 |
|
-1.6542 |
0.1800 |
0.8800 |
| H7 |
-1.4590 |
-0.8000 |
-0.8800 |
|
-1.6542 |
0.1800 |
-0.8800 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5057 |
1.2250 |
1.0935 |
2.1421 |
2.1309 |
2.1309 |
| C2 |
1.5057 |
| 2.4255 |
2.2216 |
1.0841 |
1.0875 |
1.0875 |
| N3 |
1.2250 |
2.4255 |
| 1.9931 |
2.5886 |
3.1180 |
3.1180 |
| H4 |
1.0935 |
2.2216 |
1.9931 |
| 3.1008 |
2.5561 |
2.5561 |
| H5 |
2.1421 |
1.0841 |
2.5886 |
3.1008 |
| 1.7752 |
1.7752 |
| H6 |
2.1309 |
1.0875 |
3.1180 |
2.5561 |
1.7752 |
| 1.7600 |
| H7 |
2.1309 |
1.0875 |
3.1180 |
2.5561 |
1.7752 |
1.7600 |
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Maximum atom distance is 3.1180Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
N3 |
124.988 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
110.549 |
|
C1 |
C2 |
H6 |
109.455 |
|
C1 |
C2 |
H7 |
109.455 |
|
C2 |
C1 |
H4 |
116.564 |
|
N3 |
C1 |
H4 |
118.449 |
|
H5 |
C2 |
H6 |
109.657 |
|
H5 |
C2 |
H7 |
109.657 |
|
H6 |
C2 |
H7 |
108.026 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.