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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
HF/LANL2DZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3573 |
0.5052 |
0.0000 |
|
0.5545 |
0.2746 |
0.0000 |
| N2 |
-0.3573 |
-0.5052 |
0.0000 |
|
-0.5545 |
-0.2746 |
0.0000 |
| C3 |
-0.3573 |
1.7856 |
0.0000 |
|
1.7085 |
-0.6302 |
0.0000 |
| C4 |
0.3573 |
-1.7856 |
0.0000 |
|
-1.7085 |
0.6302 |
0.0000 |
| H5 |
-1.4312 |
1.6490 |
0.0000 |
|
1.4068 |
-1.6698 |
0.0000 |
| H6 |
1.4312 |
-1.6490 |
0.0000 |
|
-1.4068 |
1.6698 |
0.0000 |
| H7 |
-0.0507 |
2.3433 |
0.8753 |
|
2.3071 |
-0.4138 |
0.8753 |
| H8 |
-0.0507 |
2.3433 |
-0.8753 |
|
2.3071 |
-0.4138 |
-0.8753 |
| H9 |
0.0507 |
-2.3433 |
0.8753 |
|
-2.3071 |
0.4138 |
0.8753 |
| H10 |
0.0507 |
-2.3433 |
-0.8753 |
|
-2.3071 |
0.4138 |
-0.8753 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2376 |
1.4664 |
2.2908 |
2.1230 |
2.4070 |
2.0764 |
2.0764 |
2.9957 |
2.9957 |
| N2 |
1.2376 |
| 2.2908 |
1.4664 |
2.4070 |
2.1230 |
2.9957 |
2.9957 |
2.0764 |
2.0764 |
| C3 |
1.4664 |
2.2908 |
| 3.6421 |
1.0825 |
3.8724 |
1.0822 |
1.0822 |
4.2404 |
4.2404 |
| C4 |
2.2908 |
1.4664 |
3.6421 |
| 3.8724 |
1.0825 |
4.2404 |
4.2404 |
1.0822 |
1.0822 |
| H5 |
2.1230 |
2.4070 |
1.0825 |
3.8724 |
| 4.3668 |
1.7760 |
1.7760 |
4.3475 |
4.3475 |
| H6 |
2.4070 |
2.1230 |
3.8724 |
1.0825 |
4.3668 |
| 4.3475 |
4.3475 |
1.7760 |
1.7760 |
| H7 |
2.0764 |
2.9957 |
1.0822 |
4.2404 |
1.7760 |
4.3475 |
| 1.7506 |
4.6878 |
5.0040 |
| H8 |
2.0764 |
2.9957 |
1.0822 |
4.2404 |
1.7760 |
4.3475 |
1.7506 |
| 5.0040 |
4.6878 |
| H9 |
2.9957 |
2.0764 |
4.2404 |
1.0822 |
4.3475 |
1.7760 |
4.6878 |
5.0040 |
| 1.7506 |
| H10 |
2.9957 |
2.0764 |
4.2404 |
1.0822 |
4.3475 |
1.7760 |
5.0040 |
4.6878 |
1.7506 |
|
Maximum atom distance is 5.0040Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
115.558 |
|
N2 |
N1 |
C3 |
115.558 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
111.915 |
|
N1 |
C3 |
H7 |
108.172 |
|
N1 |
C3 |
H8 |
108.172 |
|
N2 |
C4 |
H6 |
111.915 |
|
N2 |
C4 |
H9 |
108.172 |
|
N2 |
C4 |
H10 |
108.172 |
|
H5 |
C3 |
H7 |
110.253 |
|
H5 |
C3 |
H8 |
110.253 |
|
H6 |
C4 |
H9 |
110.253 |
|
H6 |
C4 |
H10 |
110.253 |
|
H7 |
C3 |
H8 |
107.954 |
|
H9 |
C4 |
H10 |
107.954 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.