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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
QCISD/6-31G(2df,p)
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.3760 |
0.4944 |
0.0000 |
|
0.5475 |
0.2934 |
0.0000 |
N2 |
-0.3760 |
-0.4944 |
0.0000 |
|
-0.5475 |
-0.2934 |
0.0000 |
C3 |
-0.3760 |
1.7539 |
0.0000 |
|
1.6726 |
-0.6479 |
0.0000 |
C4 |
0.3760 |
-1.7539 |
0.0000 |
|
-1.6726 |
0.6479 |
0.0000 |
H5 |
-1.4549 |
1.5839 |
0.0000 |
|
1.3347 |
-1.6864 |
0.0000 |
H6 |
1.4549 |
-1.5839 |
0.0000 |
|
-1.3347 |
1.6864 |
0.0000 |
H7 |
-0.0768 |
2.3258 |
0.8816 |
|
2.2846 |
-0.4427 |
0.8816 |
H8 |
-0.0768 |
2.3258 |
-0.8816 |
|
2.2846 |
-0.4427 |
-0.8816 |
H9 |
0.0768 |
-2.3258 |
0.8816 |
|
-2.2846 |
0.4427 |
0.8816 |
H10 |
0.0768 |
-2.3258 |
-0.8816 |
|
-2.2846 |
0.4427 |
-0.8816 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.2423 |
1.4670 |
2.2483 |
2.1306 |
2.3416 |
2.0824 |
2.0824 |
2.9699 |
2.9699 |
N2 |
1.2423 |
| 2.2483 |
1.4670 |
2.3416 |
2.1306 |
2.9699 |
2.9699 |
2.0824 |
2.0824 |
C3 |
1.4670 |
2.2483 |
| 3.5875 |
1.0921 |
3.8070 |
1.0926 |
1.0926 |
4.1983 |
4.1983 |
C4 |
2.2483 |
1.4670 |
3.5875 |
| 3.8070 |
1.0921 |
4.1983 |
4.1983 |
1.0926 |
1.0926 |
H5 |
2.1306 |
2.3416 |
1.0921 |
3.8070 |
| 4.3014 |
1.7962 |
1.7962 |
4.2906 |
4.2906 |
H6 |
2.3416 |
2.1306 |
3.8070 |
1.0921 |
4.3014 |
| 4.2906 |
4.2906 |
1.7962 |
1.7962 |
H7 |
2.0824 |
2.9699 |
1.0926 |
4.1983 |
1.7962 |
4.2906 |
| 1.7632 |
4.6541 |
4.9769 |
H8 |
2.0824 |
2.9699 |
1.0926 |
4.1983 |
1.7962 |
4.2906 |
1.7632 |
| 4.9769 |
4.6541 |
H9 |
2.9699 |
2.0824 |
4.1983 |
1.0926 |
4.2906 |
1.7962 |
4.6541 |
4.9769 |
| 1.7632 |
H10 |
2.9699 |
2.0824 |
4.1983 |
1.0926 |
4.2906 |
1.7962 |
4.9769 |
4.6541 |
1.7632 |
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Maximum atom distance is 4.9769Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
N2 |
C4 |
111.900 |
|
N2 |
N1 |
C3 |
111.900 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H5 |
111.891 |
|
N1 |
C3 |
H7 |
107.999 |
N1 |
C3 |
H8 |
107.999 |
|
N2 |
C4 |
H6 |
111.891 |
N2 |
C4 |
H9 |
107.999 |
|
N2 |
C4 |
H10 |
107.999 |
H5 |
C3 |
H7 |
110.607 |
|
H5 |
C3 |
H8 |
110.607 |
H6 |
C4 |
H9 |
110.607 |
|
H6 |
C4 |
H10 |
110.607 |
H7 |
C3 |
H8 |
107.583 |
|
H9 |
C4 |
H10 |
107.583 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.