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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 ((E)-1,2-Dimethyldiazene)
1AG C2H
1910171554
InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+ INChIKey=JCCAVOLDXDEODY-ONEGZZNKSA-N
MP2=FULL/TZVP
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.3766 |
0.4989 |
0.0000 |
|
0.4323 |
0.4515 |
0.0000 |
N2 |
-0.3766 |
-0.4989 |
0.0000 |
|
-0.4323 |
-0.4515 |
0.0000 |
C3 |
-0.3766 |
1.7520 |
0.0000 |
|
1.7897 |
-0.0917 |
0.0000 |
C4 |
0.3766 |
-1.7520 |
0.0000 |
|
-1.7897 |
0.0917 |
0.0000 |
H5 |
-1.4525 |
1.5773 |
0.0000 |
|
1.7892 |
-1.1817 |
0.0000 |
H6 |
1.4525 |
-1.5773 |
0.0000 |
|
-1.7892 |
1.1817 |
0.0000 |
H7 |
-0.0775 |
2.3207 |
0.8795 |
|
2.3032 |
0.2944 |
0.8795 |
H8 |
-0.0775 |
2.3207 |
-0.8795 |
|
2.3032 |
0.2944 |
-0.8795 |
H9 |
0.0775 |
-2.3207 |
0.8795 |
|
-2.3032 |
-0.2944 |
0.8795 |
H10 |
0.0775 |
-2.3207 |
-0.8795 |
|
-2.3032 |
-0.2944 |
-0.8795 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.2501 |
1.4620 |
2.2509 |
2.1233 |
2.3384 |
2.0733 |
2.0733 |
2.9686 |
2.9686 |
N2 |
1.2501 |
| 2.2509 |
1.4620 |
2.3384 |
2.1233 |
2.9686 |
2.9686 |
2.0733 |
2.0733 |
C3 |
1.4620 |
2.2509 |
| 3.5840 |
1.0900 |
3.7987 |
1.0892 |
1.0892 |
4.1912 |
4.1912 |
C4 |
2.2509 |
1.4620 |
3.5840 |
| 3.7987 |
1.0900 |
4.1912 |
4.1912 |
1.0892 |
1.0892 |
H5 |
2.1233 |
2.3384 |
1.0900 |
3.7987 |
| 4.2884 |
1.7935 |
1.7935 |
4.2788 |
4.2788 |
H6 |
2.3384 |
2.1233 |
3.7987 |
1.0900 |
4.2884 |
| 4.2788 |
4.2788 |
1.7935 |
1.7935 |
H7 |
2.0733 |
2.9686 |
1.0892 |
4.1912 |
1.7935 |
4.2788 |
| 1.7590 |
4.6439 |
4.9659 |
H8 |
2.0733 |
2.9686 |
1.0892 |
4.1912 |
1.7935 |
4.2788 |
1.7590 |
| 4.9659 |
4.6439 |
H9 |
2.9686 |
2.0733 |
4.1912 |
1.0892 |
4.2788 |
1.7935 |
4.6439 |
4.9659 |
| 1.7590 |
H10 |
2.9686 |
2.0733 |
4.1912 |
1.0892 |
4.2788 |
1.7935 |
4.9659 |
4.6439 |
1.7590 |
|
Maximum atom distance is 4.9659Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
C4 |
111.950 |
|
N2 |
N1 |
C3 |
111.950 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
111.783 |
|
N1 |
C3 |
H7 |
107.822 |
N1 |
C3 |
H8 |
107.822 |
|
N2 |
C4 |
H6 |
111.783 |
N2 |
C4 |
H9 |
107.822 |
|
N2 |
C4 |
H10 |
107.822 |
H5 |
C3 |
H7 |
110.775 |
|
H5 |
C3 |
H8 |
110.775 |
H6 |
C4 |
H9 |
110.775 |
|
H6 |
C4 |
H10 |
110.775 |
H7 |
C3 |
H8 |
107.702 |
|
H9 |
C4 |
H10 |
107.702 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.