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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
MP4=FULL/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.3741 |
0.4983 |
0.0000 |
|
0.5518 |
0.2894 |
0.0000 |
| N2 |
-0.3741 |
-0.4983 |
0.0000 |
|
-0.5518 |
-0.2894 |
0.0000 |
| C3 |
-0.3741 |
1.7539 |
0.0000 |
|
1.6713 |
-0.6503 |
0.0000 |
| C4 |
0.3741 |
-1.7539 |
0.0000 |
|
-1.6713 |
0.6503 |
0.0000 |
| H5 |
-1.4501 |
1.5780 |
0.0000 |
|
1.3253 |
-1.6842 |
0.0000 |
| H6 |
1.4501 |
-1.5780 |
0.0000 |
|
-1.3253 |
1.6842 |
0.0000 |
| H7 |
-0.0752 |
2.3196 |
0.8822 |
|
2.2776 |
-0.4459 |
0.8822 |
| H8 |
-0.0752 |
2.3196 |
-0.8822 |
|
2.2776 |
-0.4459 |
-0.8822 |
| H9 |
0.0752 |
-2.3196 |
0.8822 |
|
-2.2776 |
0.4459 |
0.8822 |
| H10 |
0.0752 |
-2.3196 |
-0.8822 |
|
-2.2776 |
0.4459 |
-0.8822 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.2461 |
1.4616 |
2.2521 |
2.1197 |
2.3385 |
2.0730 |
2.0730 |
2.9678 |
2.9678 |
| N2 |
1.2461 |
| 2.2521 |
1.4616 |
2.3385 |
2.1197 |
2.9678 |
2.9678 |
2.0730 |
2.0730 |
| C3 |
1.4616 |
2.2521 |
| 3.5866 |
1.0903 |
3.7985 |
1.0898 |
1.0898 |
4.1920 |
4.1920 |
| C4 |
2.2521 |
1.4616 |
3.5866 |
| 3.7985 |
1.0903 |
4.1920 |
4.1920 |
1.0898 |
1.0898 |
| H5 |
2.1197 |
2.3385 |
1.0903 |
3.7985 |
| 4.2862 |
1.7940 |
1.7940 |
4.2774 |
4.2774 |
| H6 |
2.3385 |
2.1197 |
3.7985 |
1.0903 |
4.2862 |
| 4.2774 |
4.2774 |
1.7940 |
1.7940 |
| H7 |
2.0730 |
2.9678 |
1.0898 |
4.1920 |
1.7940 |
4.2774 |
| 1.7644 |
4.6416 |
4.9656 |
| H8 |
2.0730 |
2.9678 |
1.0898 |
4.1920 |
1.7940 |
4.2774 |
1.7644 |
| 4.9656 |
4.6416 |
| H9 |
2.9678 |
2.0730 |
4.1920 |
1.0898 |
4.2774 |
1.7940 |
4.6416 |
4.9656 |
| 1.7644 |
| H10 |
2.9678 |
2.0730 |
4.1920 |
1.0898 |
4.2774 |
1.7940 |
4.9656 |
4.6416 |
1.7644 |
|
Maximum atom distance is 4.9656Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
C4 |
112.316 |
|
N2 |
N1 |
C3 |
112.316 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
111.505 |
|
N1 |
C3 |
H7 |
107.791 |
|
N1 |
C3 |
H8 |
107.791 |
|
N2 |
C4 |
H6 |
111.505 |
|
N2 |
C4 |
H9 |
107.791 |
|
N2 |
C4 |
H10 |
107.791 |
|
H5 |
C3 |
H7 |
110.758 |
|
H5 |
C3 |
H8 |
110.758 |
|
H6 |
C4 |
H9 |
110.758 |
|
H6 |
C4 |
H10 |
110.758 |
|
H7 |
C3 |
H8 |
108.097 |
|
H9 |
C4 |
H10 |
108.097 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.