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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 CH3NNCH3 ((E)-1,2-Dimethyldiazene)
1AG C2H
1910171554
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+ INChIKey=JCCAVOLDXDEODY-ONEGZZNKSA-N
CCD/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3701 |
0.4928 |
0.0000 |
|
0.4283 |
0.4431 |
0.0000 |
| N2 |
-0.3701 |
-0.4928 |
0.0000 |
|
-0.4283 |
-0.4431 |
0.0000 |
| C3 |
-0.3701 |
1.7550 |
0.0000 |
|
1.7914 |
-0.0889 |
0.0000 |
| C4 |
0.3701 |
-1.7550 |
0.0000 |
|
-1.7914 |
0.0889 |
0.0000 |
| H5 |
-1.4476 |
1.5902 |
0.0000 |
|
1.7985 |
-1.1789 |
0.0000 |
| H6 |
1.4476 |
-1.5902 |
0.0000 |
|
-1.7985 |
1.1789 |
0.0000 |
| H7 |
-0.0670 |
2.3213 |
0.8805 |
|
2.3028 |
0.2996 |
0.8805 |
| H8 |
-0.0670 |
2.3213 |
-0.8805 |
|
2.3028 |
0.2996 |
-0.8805 |
| H9 |
0.0670 |
-2.3213 |
0.8805 |
|
-2.3028 |
-0.2996 |
0.8805 |
| H10 |
0.0670 |
-2.3213 |
-0.8805 |
|
-2.3028 |
-0.2996 |
-0.8805 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2326 |
1.4632 |
2.2478 |
2.1233 |
2.3452 |
2.0760 |
2.0760 |
2.9642 |
2.9642 |
| N2 |
1.2326 |
| 2.2478 |
1.4632 |
2.3452 |
2.1233 |
2.9642 |
2.9642 |
2.0760 |
2.0760 |
| C3 |
1.4632 |
2.2478 |
| 3.5872 |
1.0900 |
3.8072 |
1.0899 |
1.0899 |
4.1931 |
4.1931 |
| C4 |
2.2478 |
1.4632 |
3.5872 |
| 3.8072 |
1.0900 |
4.1931 |
4.1931 |
1.0899 |
1.0899 |
| H5 |
2.1233 |
2.3452 |
1.0900 |
3.8072 |
| 4.3008 |
1.7932 |
1.7932 |
4.2859 |
4.2859 |
| H6 |
2.3452 |
2.1233 |
3.8072 |
1.0900 |
4.3008 |
| 4.2859 |
4.2859 |
1.7932 |
1.7932 |
| H7 |
2.0760 |
2.9642 |
1.0899 |
4.1931 |
1.7932 |
4.2859 |
| 1.7610 |
4.6445 |
4.9671 |
| H8 |
2.0760 |
2.9642 |
1.0899 |
4.1931 |
1.7932 |
4.2859 |
1.7610 |
| 4.9671 |
4.6445 |
| H9 |
2.9642 |
2.0760 |
4.1931 |
1.0899 |
4.2859 |
1.7932 |
4.6445 |
4.9671 |
| 1.7610 |
| H10 |
2.9642 |
2.0760 |
4.1931 |
1.0899 |
4.2859 |
1.7932 |
4.9671 |
4.6445 |
1.7610 |
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Maximum atom distance is 4.9671Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
112.707 |
|
N2 |
N1 |
C3 |
112.707 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
111.696 |
|
N1 |
C3 |
H7 |
107.910 |
|
N1 |
C3 |
H8 |
107.910 |
|
N2 |
C4 |
H6 |
111.696 |
|
N2 |
C4 |
H9 |
107.910 |
|
N2 |
C4 |
H10 |
107.910 |
|
H5 |
C3 |
H7 |
110.699 |
|
H5 |
C3 |
H8 |
110.699 |
|
H6 |
C4 |
H9 |
110.699 |
|
H6 |
C4 |
H10 |
110.699 |
|
H7 |
C3 |
H8 |
107.778 |
|
H9 |
C4 |
H10 |
107.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.