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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
HSEh1PBE/6-311G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3677 |
0.4938 |
0.0000 |
|
0.4301 |
0.4405 |
0.0000 |
| N2 |
-0.3677 |
-0.4938 |
0.0000 |
|
-0.4301 |
-0.4405 |
0.0000 |
| C3 |
-0.3677 |
1.7471 |
0.0000 |
|
1.7831 |
-0.0896 |
0.0000 |
| C4 |
0.3677 |
-1.7471 |
0.0000 |
|
-1.7831 |
0.0896 |
0.0000 |
| H5 |
-1.4503 |
1.5903 |
0.0000 |
|
1.7978 |
-1.1834 |
0.0000 |
| H6 |
1.4503 |
-1.5903 |
0.0000 |
|
-1.7978 |
1.1834 |
0.0000 |
| H7 |
-0.0601 |
2.3196 |
0.8796 |
|
2.3004 |
0.3038 |
0.8796 |
| H8 |
-0.0601 |
2.3196 |
-0.8796 |
|
2.3004 |
0.3038 |
-0.8796 |
| H9 |
0.0601 |
-2.3196 |
0.8796 |
|
-2.3004 |
-0.3038 |
0.8796 |
| H10 |
0.0601 |
-2.3196 |
-0.8796 |
|
-2.3004 |
-0.3038 |
-0.8796 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2314 |
1.4532 |
2.2409 |
2.1231 |
2.3485 |
2.0713 |
2.0713 |
2.9636 |
2.9636 |
| N2 |
1.2314 |
| 2.2409 |
1.4532 |
2.3485 |
2.1231 |
2.9636 |
2.9636 |
2.0713 |
2.0713 |
| C3 |
1.4532 |
2.2409 |
| 3.5708 |
1.0939 |
3.8005 |
1.0936 |
1.0936 |
4.1826 |
4.1826 |
| C4 |
2.2409 |
1.4532 |
3.5708 |
| 3.8005 |
1.0939 |
4.1826 |
4.1826 |
1.0936 |
1.0936 |
| H5 |
2.1231 |
2.3485 |
1.0939 |
3.8005 |
| 4.3046 |
1.7994 |
1.7994 |
4.2828 |
4.2828 |
| H6 |
2.3485 |
2.1231 |
3.8005 |
1.0939 |
4.3046 |
| 4.2828 |
4.2828 |
1.7994 |
1.7994 |
| H7 |
2.0713 |
2.9636 |
1.0936 |
4.1826 |
1.7994 |
4.2828 |
| 1.7591 |
4.6407 |
4.9629 |
| H8 |
2.0713 |
2.9636 |
1.0936 |
4.1826 |
1.7994 |
4.2828 |
1.7591 |
| 4.9629 |
4.6407 |
| H9 |
2.9636 |
2.0713 |
4.1826 |
1.0936 |
4.2828 |
1.7994 |
4.6407 |
4.9629 |
| 1.7591 |
| H10 |
2.9636 |
2.0713 |
4.1826 |
1.0936 |
4.2828 |
1.7994 |
4.9629 |
4.6407 |
1.7591 |
|
Maximum atom distance is 4.9629Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
112.919 |
|
N2 |
N1 |
C3 |
112.919 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
112.165 |
|
N1 |
C3 |
H7 |
108.006 |
|
N1 |
C3 |
H8 |
108.006 |
|
N2 |
C4 |
H6 |
112.165 |
|
N2 |
C4 |
H9 |
108.006 |
|
N2 |
C4 |
H10 |
108.006 |
|
H5 |
C3 |
H7 |
110.695 |
|
H5 |
C3 |
H8 |
110.695 |
|
H6 |
C4 |
H9 |
110.695 |
|
H6 |
C4 |
H10 |
110.695 |
|
H7 |
C3 |
H8 |
107.082 |
|
H9 |
C4 |
H10 |
107.082 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.