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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 C2H6N2O2 ((E)-Azodioxymethane)
1Ag C2H
1910171554
InChI=1S/C2H6N2O2/c1-3(5)4(2)6/h1-2H3/b4-3+ INChIKey=JFRQLMYPEFSEDK-ONEGZZNKSA-N
mPW1PW91/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0639 |
0.6449 |
0.0000 |
|
0.6455 |
0.0571 |
0.0000 |
| N2 |
0.0639 |
-0.6449 |
0.0000 |
|
-0.6455 |
-0.0571 |
0.0000 |
| O3 |
-1.1875 |
1.2009 |
0.0000 |
|
1.4007 |
-0.9435 |
0.0000 |
| O4 |
1.1875 |
-1.2009 |
0.0000 |
|
-1.4007 |
0.9435 |
0.0000 |
| C5 |
1.1875 |
1.3956 |
0.0000 |
|
1.1505 |
1.4262 |
0.0000 |
| C6 |
-1.1875 |
-1.3956 |
0.0000 |
|
-1.1505 |
-1.4262 |
0.0000 |
| H7 |
0.8998 |
2.4423 |
0.0000 |
|
2.2324 |
1.3382 |
0.0000 |
| H8 |
1.7706 |
1.1290 |
0.8826 |
|
0.7801 |
1.9496 |
0.8826 |
| H9 |
1.7706 |
1.1290 |
-0.8826 |
|
0.7801 |
1.9496 |
-0.8826 |
| H10 |
-0.8998 |
-2.4423 |
0.0000 |
|
-2.2324 |
-1.3382 |
0.0000 |
| H11 |
-1.7706 |
-1.1290 |
0.8826 |
|
-0.7801 |
-1.9496 |
0.8826 |
| H12 |
-1.7706 |
-1.1290 |
-0.8826 |
|
-0.7801 |
-1.9496 |
-0.8826 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.2961 |
1.2536 |
2.2300 |
1.4593 |
2.3294 |
2.0395 |
2.0925 |
2.0925 |
3.1984 |
2.6150 |
2.6150 |
| N2 |
1.2961 |
| 2.2300 |
1.2536 |
2.3294 |
1.4593 |
3.1984 |
2.6150 |
2.6150 |
2.0395 |
2.0925 |
2.0925 |
| O3 |
1.2536 |
2.2300 |
| 3.3777 |
2.3829 |
2.5965 |
2.4286 |
3.0878 |
3.0878 |
3.6545 |
2.5587 |
2.5587 |
| O4 |
2.2300 |
1.2536 |
3.3777 |
| 2.5965 |
2.3829 |
3.6545 |
2.5587 |
2.5587 |
2.4286 |
3.0878 |
3.0878 |
| C5 |
1.4593 |
2.3294 |
2.3829 |
2.5965 |
| 3.6648 |
1.0855 |
1.0910 |
1.0910 |
4.3688 |
3.9878 |
3.9878 |
| C6 |
2.3294 |
1.4593 |
2.5965 |
2.3829 |
3.6648 |
| 4.3688 |
3.9878 |
3.9878 |
1.0855 |
1.0910 |
1.0910 |
| H7 |
2.0395 |
3.1984 |
2.4286 |
3.6545 |
1.0855 |
4.3688 |
| 1.8062 |
1.8062 |
5.2056 |
4.5458 |
4.5458 |
| H8 |
2.0925 |
2.6150 |
3.0878 |
2.5587 |
1.0910 |
3.9878 |
1.8062 |
| 1.7653 |
4.5458 |
4.1998 |
4.5557 |
| H9 |
2.0925 |
2.6150 |
3.0878 |
2.5587 |
1.0910 |
3.9878 |
1.8062 |
1.7653 |
| 4.5458 |
4.5557 |
4.1998 |
| H10 |
3.1984 |
2.0395 |
3.6545 |
2.4286 |
4.3688 |
1.0855 |
5.2056 |
4.5458 |
4.5458 |
| 1.8062 |
1.8062 |
| H11 |
2.6150 |
2.0925 |
2.5587 |
3.0878 |
3.9878 |
1.0910 |
4.5458 |
4.1998 |
4.5557 |
1.8062 |
| 1.7653 |
| H12 |
2.6150 |
2.0925 |
2.5587 |
3.0878 |
3.9878 |
1.0910 |
4.5458 |
4.5557 |
4.1998 |
1.8062 |
1.7653 |
|
Maximum atom distance is 5.2056Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O4 |
121.988 |
|
N1 |
N2 |
C6 |
115.301 |
|
N2 |
N1 |
O3 |
121.988 |
|
N2 |
N1 |
C5 |
115.301 |
|
O3 |
N1 |
C5 |
122.711 |
|
O4 |
N2 |
C6 |
122.711 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H7 |
105.595 |
|
N1 |
C5 |
H8 |
109.428 |
|
N1 |
C5 |
H9 |
109.428 |
|
N2 |
C6 |
H10 |
105.595 |
|
N2 |
C6 |
H11 |
109.428 |
|
N2 |
C6 |
H12 |
109.428 |
|
H7 |
C5 |
H8 |
112.166 |
|
H7 |
C5 |
H9 |
112.166 |
|
H8 |
C5 |
H9 |
108.007 |
|
H10 |
C6 |
H11 |
112.166 |
|
H10 |
C6 |
H12 |
112.166 |
|
H11 |
C6 |
H12 |
108.007 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.