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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 CH3NNCH3 ((Z)-1,2-Dimethyldiazene)
1A1 C2V
1910171554
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3- INChIKey=JCCAVOLDXDEODY-ARJAWSKDSA-N
PBE1PBE/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.6150 |
-0.7761 |
|
0.6150 |
-0.7761 |
0.0000 |
N2 |
0.0000 |
-0.6150 |
-0.7761 |
|
-0.6150 |
-0.7761 |
0.0000 |
C3 |
0.0000 |
1.3423 |
0.4957 |
|
1.3423 |
0.4957 |
0.0000 |
C4 |
0.0000 |
-1.3423 |
0.4957 |
|
-1.3423 |
0.4957 |
0.0000 |
H5 |
0.0000 |
2.4060 |
0.2719 |
|
2.4060 |
0.2719 |
0.0000 |
H6 |
0.0000 |
-2.4060 |
0.2719 |
|
-2.4060 |
0.2719 |
0.0000 |
H7 |
-0.8846 |
1.1002 |
1.0932 |
|
1.1002 |
1.0932 |
-0.8846 |
H8 |
0.8846 |
1.1002 |
1.0932 |
|
1.1002 |
1.0932 |
0.8846 |
H9 |
0.8846 |
-1.1002 |
1.0932 |
|
-1.1002 |
1.0932 |
0.8846 |
H10 |
-0.8846 |
-1.1002 |
1.0932 |
|
-1.1002 |
1.0932 |
-0.8846 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.2301 |
1.4651 |
2.3343 |
2.0751 |
3.1977 |
2.1242 |
2.1242 |
2.6868 |
2.6868 |
N2 |
1.2301 |
| 2.3343 |
1.4651 |
3.1977 |
2.0751 |
2.6868 |
2.6868 |
2.1242 |
2.1242 |
C3 |
1.4651 |
2.3343 |
| 2.6846 |
1.0870 |
3.7550 |
1.0946 |
1.0946 |
2.6656 |
2.6656 |
C4 |
2.3343 |
1.4651 |
2.6846 |
| 3.7550 |
1.0870 |
2.6656 |
2.6656 |
1.0946 |
1.0946 |
H5 |
2.0751 |
3.1977 |
1.0870 |
3.7550 |
| 4.8121 |
1.7783 |
1.7783 |
3.7082 |
3.7082 |
H6 |
3.1977 |
2.0751 |
3.7550 |
1.0870 |
4.8121 |
| 3.7082 |
3.7082 |
1.7783 |
1.7783 |
H7 |
2.1242 |
2.6868 |
1.0946 |
2.6656 |
1.7783 |
3.7082 |
| 1.7692 |
2.8234 |
2.2004 |
H8 |
2.1242 |
2.6868 |
1.0946 |
2.6656 |
1.7783 |
3.7082 |
1.7692 |
| 2.2004 |
2.8234 |
H9 |
2.6868 |
2.1242 |
2.6656 |
1.0946 |
3.7082 |
1.7783 |
2.8234 |
2.2004 |
| 1.7692 |
H10 |
2.6868 |
2.1242 |
2.6656 |
1.0946 |
3.7082 |
1.7783 |
2.2004 |
2.8234 |
1.7692 |
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Maximum atom distance is 4.8121Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
C4 |
119.763 |
|
N2 |
N1 |
C3 |
119.763 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
107.879 |
|
N1 |
C3 |
H7 |
111.349 |
N1 |
C3 |
H8 |
111.349 |
|
N2 |
C4 |
H6 |
107.879 |
N2 |
C4 |
H9 |
111.349 |
|
N2 |
C4 |
H10 |
111.349 |
H5 |
C3 |
H7 |
109.200 |
|
H5 |
C3 |
H8 |
109.200 |
H6 |
C4 |
H9 |
109.200 |
|
H6 |
C4 |
H10 |
109.200 |
H7 |
C3 |
H8 |
107.831 |
|
H9 |
C4 |
H10 |
107.831 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.