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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
B3LYP/CEP-121G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3802 |
0.5169 |
0.0000 |
|
0.5709 |
0.2929 |
0.0000 |
| N2 |
-0.3802 |
-0.5169 |
0.0000 |
|
-0.5709 |
-0.2929 |
0.0000 |
| C3 |
-0.3802 |
1.8010 |
0.0000 |
|
1.7173 |
-0.6626 |
0.0000 |
| C4 |
0.3802 |
-1.8010 |
0.0000 |
|
-1.7173 |
0.6626 |
0.0000 |
| H5 |
-1.4650 |
1.6340 |
0.0000 |
|
1.3794 |
-1.7069 |
0.0000 |
| H6 |
1.4650 |
-1.6340 |
0.0000 |
|
-1.3794 |
1.7069 |
0.0000 |
| H7 |
-0.0745 |
2.3724 |
0.8857 |
|
2.3301 |
-0.4520 |
0.8857 |
| H8 |
-0.0745 |
2.3724 |
-0.8857 |
|
2.3301 |
-0.4520 |
-0.8857 |
| H9 |
0.0745 |
-2.3724 |
0.8857 |
|
-2.3301 |
0.4520 |
0.8857 |
| H10 |
0.0745 |
-2.3724 |
-0.8857 |
|
-2.3301 |
0.4520 |
-0.8857 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2833 |
1.4924 |
2.3179 |
2.1571 |
2.4090 |
2.1058 |
2.1058 |
3.0374 |
3.0374 |
| N2 |
1.2833 |
| 2.3179 |
1.4924 |
2.4090 |
2.1571 |
3.0374 |
3.0374 |
2.1058 |
2.1058 |
| C3 |
1.4924 |
2.3179 |
| 3.6814 |
1.0976 |
3.8992 |
1.0975 |
1.0975 |
4.2905 |
4.2905 |
| C4 |
2.3179 |
1.4924 |
3.6814 |
| 3.8992 |
1.0976 |
4.2905 |
4.2905 |
1.0975 |
1.0975 |
| H5 |
2.1571 |
2.4090 |
1.0976 |
3.8992 |
| 4.3892 |
1.8064 |
1.8064 |
4.3825 |
4.3825 |
| H6 |
2.4090 |
2.1571 |
3.8992 |
1.0976 |
4.3892 |
| 4.3825 |
4.3825 |
1.8064 |
1.8064 |
| H7 |
2.1058 |
3.0374 |
1.0975 |
4.2905 |
1.8064 |
4.3825 |
| 1.7715 |
4.7471 |
5.0669 |
| H8 |
2.1058 |
3.0374 |
1.0975 |
4.2905 |
1.8064 |
4.3825 |
1.7715 |
| 5.0669 |
4.7471 |
| H9 |
3.0374 |
2.1058 |
4.2905 |
1.0975 |
4.3825 |
1.8064 |
4.7471 |
5.0669 |
| 1.7715 |
| H10 |
3.0374 |
2.1058 |
4.2905 |
1.0975 |
4.3825 |
1.8064 |
5.0669 |
4.7471 |
1.7715 |
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Maximum atom distance is 5.0669Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
113.030 |
|
N2 |
N1 |
C3 |
113.030 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
111.882 |
|
N1 |
C3 |
H7 |
107.823 |
|
N1 |
C3 |
H8 |
107.823 |
|
N2 |
C4 |
H6 |
111.882 |
|
N2 |
C4 |
H9 |
107.823 |
|
N2 |
C4 |
H10 |
107.823 |
|
H5 |
C3 |
H7 |
110.762 |
|
H5 |
C3 |
H8 |
110.762 |
|
H6 |
C4 |
H9 |
110.762 |
|
H6 |
C4 |
H10 |
110.762 |
|
H7 |
C3 |
H8 |
107.620 |
|
H9 |
C4 |
H10 |
107.620 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.