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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
HF/CEP-121G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3638 |
0.4887 |
0.0000 |
|
0.5379 |
0.2861 |
0.0000 |
| N2 |
-0.3638 |
-0.4887 |
0.0000 |
|
-0.5379 |
-0.2861 |
0.0000 |
| C3 |
-0.3638 |
1.7580 |
0.0000 |
|
1.6832 |
-0.6243 |
0.0000 |
| C4 |
0.3638 |
-1.7580 |
0.0000 |
|
-1.6832 |
0.6243 |
0.0000 |
| H5 |
-1.4383 |
1.6069 |
0.0000 |
|
1.3721 |
-1.6638 |
0.0000 |
| H6 |
1.4383 |
-1.6069 |
0.0000 |
|
-1.3721 |
1.6638 |
0.0000 |
| H7 |
-0.0594 |
2.3213 |
0.8774 |
|
2.2859 |
-0.4082 |
0.8774 |
| H8 |
-0.0594 |
2.3213 |
-0.8774 |
|
2.2859 |
-0.4082 |
-0.8774 |
| H9 |
0.0594 |
-2.3213 |
0.8774 |
|
-2.2859 |
0.4082 |
0.8774 |
| H10 |
0.0594 |
-2.3213 |
-0.8774 |
|
-2.2859 |
0.4082 |
-0.8774 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2186 |
1.4630 |
2.2467 |
2.1208 |
2.3551 |
2.0753 |
2.0753 |
2.9595 |
2.9595 |
| N2 |
1.2186 |
| 2.2467 |
1.4630 |
2.3551 |
2.1208 |
2.9595 |
2.9595 |
2.0753 |
2.0753 |
| C3 |
1.4630 |
2.2467 |
| 3.5904 |
1.0851 |
3.8171 |
1.0862 |
1.0862 |
4.1939 |
4.1939 |
| C4 |
2.2467 |
1.4630 |
3.5904 |
| 3.8171 |
1.0851 |
4.1939 |
4.1939 |
1.0862 |
1.0862 |
| H5 |
2.1208 |
2.3551 |
1.0851 |
3.8171 |
| 4.3132 |
1.7837 |
1.7837 |
4.2946 |
4.2946 |
| H6 |
2.3551 |
2.1208 |
3.8171 |
1.0851 |
4.3132 |
| 4.2946 |
4.2946 |
1.7837 |
1.7837 |
| H7 |
2.0753 |
2.9595 |
1.0862 |
4.1939 |
1.7837 |
4.2946 |
| 1.7547 |
4.6441 |
4.9645 |
| H8 |
2.0753 |
2.9595 |
1.0862 |
4.1939 |
1.7837 |
4.2946 |
1.7547 |
| 4.9645 |
4.6441 |
| H9 |
2.9595 |
2.0753 |
4.1939 |
1.0862 |
4.2946 |
1.7837 |
4.6441 |
4.9645 |
| 1.7547 |
| H10 |
2.9595 |
2.0753 |
4.1939 |
1.0862 |
4.2946 |
1.7837 |
4.9645 |
4.6441 |
1.7547 |
|
Maximum atom distance is 4.9645Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
113.512 |
|
N2 |
N1 |
C3 |
113.512 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
111.822 |
|
N1 |
C3 |
H7 |
108.093 |
|
N1 |
C3 |
H8 |
108.093 |
|
N2 |
C4 |
H6 |
111.822 |
|
N2 |
C4 |
H9 |
108.093 |
|
N2 |
C4 |
H10 |
108.093 |
|
H5 |
C3 |
H7 |
110.470 |
|
H5 |
C3 |
H8 |
110.470 |
|
H6 |
C4 |
H9 |
110.470 |
|
H6 |
C4 |
H10 |
110.470 |
|
H7 |
C3 |
H8 |
107.757 |
|
H9 |
C4 |
H10 |
107.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.