|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H6N2O2 ((E)-Azodioxymethane)
1Ag C2H
1910171554
InChI=1S/C2H6N2O2/c1-3(5)4(2)6/h1-2H3/b4-3+ INChIKey=JFRQLMYPEFSEDK-ONEGZZNKSA-N
PBE1PBE/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0626 |
0.6463 |
0.0000 |
|
0.6243 |
-0.1784 |
0.0000 |
| N2 |
0.0626 |
-0.6463 |
0.0000 |
|
-0.6243 |
0.1784 |
0.0000 |
| O3 |
-1.1902 |
1.2049 |
0.0000 |
|
0.9698 |
-1.3884 |
0.0000 |
| O4 |
1.1902 |
-1.2049 |
0.0000 |
|
-0.9698 |
1.3884 |
0.0000 |
| C5 |
1.1902 |
1.3953 |
0.0000 |
|
1.5875 |
0.9184 |
0.0000 |
| C6 |
-1.1902 |
-1.3953 |
0.0000 |
|
-1.5875 |
-0.9184 |
0.0000 |
| H7 |
0.9028 |
2.4438 |
0.0000 |
|
2.5668 |
0.4461 |
0.0000 |
| H8 |
1.7736 |
1.1311 |
0.8855 |
|
1.4331 |
1.5399 |
0.8855 |
| H9 |
1.7736 |
1.1311 |
-0.8855 |
|
1.4331 |
1.5399 |
-0.8855 |
| H10 |
-0.9028 |
-2.4438 |
0.0000 |
|
-2.5668 |
-0.4461 |
0.0000 |
| H11 |
-1.7736 |
-1.1311 |
0.8855 |
|
-1.4331 |
-1.5399 |
0.8855 |
| H12 |
-1.7736 |
-1.1311 |
-0.8855 |
|
-1.4331 |
-1.5399 |
-0.8855 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.2986 |
1.2584 |
2.2352 |
1.4597 |
2.3323 |
2.0404 |
2.0954 |
2.0954 |
3.2023 |
2.6212 |
2.6212 |
| N2 |
1.2986 |
| 2.2352 |
1.2584 |
2.3323 |
1.4597 |
3.2023 |
2.6212 |
2.6212 |
2.0404 |
2.0954 |
2.0954 |
| O3 |
1.2584 |
2.2352 |
| 3.3872 |
2.3881 |
2.6002 |
2.4322 |
3.0942 |
3.0942 |
3.6600 |
2.5654 |
2.5654 |
| O4 |
2.2352 |
1.2584 |
3.3872 |
| 2.6002 |
2.3881 |
3.6600 |
2.5654 |
2.5654 |
2.4322 |
3.0942 |
3.0942 |
| C5 |
1.4597 |
2.3323 |
2.3881 |
2.6002 |
| 3.6680 |
1.0872 |
1.0928 |
1.0928 |
4.3726 |
3.9939 |
3.9939 |
| C6 |
2.3323 |
1.4597 |
2.6002 |
2.3881 |
3.6680 |
| 4.3726 |
3.9939 |
3.9939 |
1.0872 |
1.0928 |
1.0928 |
| H7 |
2.0404 |
3.2023 |
2.4322 |
3.6600 |
1.0872 |
4.3726 |
| 1.8071 |
1.8071 |
5.2105 |
4.5527 |
4.5527 |
| H8 |
2.0954 |
2.6212 |
3.0942 |
2.5654 |
1.0928 |
3.9939 |
1.8071 |
| 1.7710 |
4.5527 |
4.2072 |
4.5648 |
| H9 |
2.0954 |
2.6212 |
3.0942 |
2.5654 |
1.0928 |
3.9939 |
1.8071 |
1.7710 |
| 4.5527 |
4.5648 |
4.2072 |
| H10 |
3.2023 |
2.0404 |
3.6600 |
2.4322 |
4.3726 |
1.0872 |
5.2105 |
4.5527 |
4.5527 |
| 1.8071 |
1.8071 |
| H11 |
2.6212 |
2.0954 |
2.5654 |
3.0942 |
3.9939 |
1.0928 |
4.5527 |
4.2072 |
4.5648 |
1.8071 |
| 1.7710 |
| H12 |
2.6212 |
2.0954 |
2.5654 |
3.0942 |
3.9939 |
1.0928 |
4.5527 |
4.5648 |
4.2072 |
1.8071 |
1.7710 |
|
Maximum atom distance is 5.2105Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O4 |
121.882 |
|
N1 |
N2 |
C6 |
115.344 |
|
N2 |
N1 |
O3 |
121.882 |
|
N2 |
N1 |
C5 |
115.344 |
|
O3 |
N1 |
C5 |
122.774 |
|
O4 |
N2 |
C6 |
122.774 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H7 |
105.543 |
|
N1 |
C5 |
H8 |
109.520 |
|
N1 |
C5 |
H9 |
109.520 |
|
N2 |
C6 |
H10 |
105.543 |
|
N2 |
C6 |
H11 |
109.520 |
|
N2 |
C6 |
H12 |
109.520 |
|
H7 |
C5 |
H8 |
111.983 |
|
H7 |
C5 |
H9 |
111.983 |
|
H8 |
C5 |
H9 |
108.245 |
|
H10 |
C6 |
H11 |
111.983 |
|
H10 |
C6 |
H12 |
111.983 |
|
H11 |
C6 |
H12 |
108.245 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.