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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
B3LYP/aug-cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4824 |
0.0000 |
|
0.2694 |
0.4002 |
0.0000 |
C2 |
-0.8400 |
-0.7780 |
0.0000 |
|
-1.1313 |
-0.1763 |
0.0000 |
N3 |
1.2517 |
0.5107 |
0.0000 |
|
1.3235 |
-0.2753 |
0.0000 |
H4 |
-0.5440 |
1.4486 |
0.0000 |
|
0.3576 |
1.5055 |
0.0000 |
H5 |
-0.2017 |
-1.6686 |
0.0000 |
|
-1.0991 |
-1.2716 |
0.0000 |
H6 |
-1.4880 |
-0.7905 |
0.8883 |
|
-1.6758 |
0.1751 |
0.8883 |
H7 |
-1.4880 |
-0.7905 |
-0.8883 |
|
-1.6758 |
0.1751 |
-0.8883 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5147 |
1.2520 |
1.1088 |
2.1605 |
2.1502 |
2.1502 |
C2 |
1.5147 |
| 2.4568 |
2.2462 |
1.0957 |
1.0996 |
1.0996 |
N3 |
1.2520 |
2.4568 |
| 2.0259 |
2.6195 |
3.1603 |
3.1603 |
H4 |
1.1088 |
2.2462 |
2.0259 |
| 3.1360 |
2.5872 |
2.5872 |
H5 |
2.1605 |
1.0957 |
2.6195 |
3.1360 |
| 1.7929 |
1.7929 |
H6 |
2.1502 |
1.0996 |
3.1603 |
2.5872 |
1.7929 |
| 1.7765 |
H7 |
2.1502 |
1.0996 |
3.1603 |
2.5872 |
1.7929 |
1.7765 |
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Maximum atom distance is 3.1603Å
between atoms N3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
N3 |
124.974 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.690 |
|
C1 |
C2 |
H6 |
109.651 |
C1 |
C2 |
H7 |
109.651 |
|
C2 |
C1 |
H4 |
116.936 |
N3 |
C1 |
H4 |
118.089 |
|
H5 |
C2 |
H6 |
109.513 |
H5 |
C2 |
H7 |
109.513 |
|
H6 |
C2 |
H7 |
107.771 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.