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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
HF/3-21G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.6215 |
0.0000 |
|
0.6077 |
-0.1306 |
0.0000 |
| N2 |
0.0000 |
-0.6215 |
0.0000 |
|
-0.6077 |
0.1306 |
0.0000 |
| O3 |
-1.1540 |
1.3137 |
0.0000 |
|
1.0418 |
-1.4043 |
0.0000 |
| O4 |
1.1540 |
-1.3137 |
0.0000 |
|
-1.0418 |
1.4043 |
0.0000 |
| C5 |
1.3122 |
1.2910 |
0.0000 |
|
1.5380 |
1.0115 |
0.0000 |
| C6 |
-1.3122 |
-1.2910 |
0.0000 |
|
-1.5380 |
-1.0115 |
0.0000 |
| H7 |
1.0963 |
2.3418 |
0.0000 |
|
2.5200 |
0.5796 |
0.0000 |
| H8 |
1.8562 |
0.9796 |
0.8774 |
|
1.3479 |
1.6088 |
0.8774 |
| H9 |
1.8562 |
0.9796 |
-0.8774 |
|
1.3479 |
1.6088 |
-0.8774 |
| H10 |
-1.0963 |
-2.3418 |
0.0000 |
|
-2.5200 |
-0.5796 |
0.0000 |
| H11 |
-1.8562 |
-0.9796 |
0.8774 |
|
-1.3479 |
-1.6088 |
0.8774 |
| H12 |
-1.8562 |
-0.9796 |
-0.8774 |
|
-1.3479 |
-1.6088 |
-0.8774 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.2431 |
1.3456 |
2.2532 |
1.4732 |
2.3195 |
2.0399 |
2.0842 |
2.0842 |
3.1597 |
2.6037 |
2.6037 |
| N2 |
1.2431 |
| 2.2532 |
1.3456 |
2.3195 |
1.4732 |
3.1597 |
2.6037 |
2.6037 |
2.0399 |
2.0842 |
2.0842 |
| O3 |
1.3456 |
2.2532 |
| 3.4971 |
2.4663 |
2.6095 |
2.4741 |
3.1532 |
3.1532 |
3.6560 |
2.5539 |
2.5539 |
| O4 |
2.2532 |
1.3456 |
3.4971 |
| 2.6095 |
2.4663 |
3.6560 |
2.5539 |
2.5539 |
2.4741 |
3.1532 |
3.1532 |
| C5 |
1.4732 |
2.3195 |
2.4663 |
2.6095 |
| 3.6817 |
1.0727 |
1.0783 |
1.0783 |
4.3588 |
3.9956 |
3.9956 |
| C6 |
2.3195 |
1.4732 |
2.6095 |
2.4663 |
3.6817 |
| 4.3588 |
3.9956 |
3.9956 |
1.0727 |
1.0783 |
1.0783 |
| H7 |
2.0399 |
3.1597 |
2.4741 |
3.6560 |
1.0727 |
4.3588 |
| 1.7897 |
1.7897 |
5.1715 |
4.5299 |
4.5299 |
| H8 |
2.0842 |
2.6037 |
3.1532 |
2.5539 |
1.0783 |
3.9956 |
1.7897 |
| 1.7549 |
4.5299 |
4.1978 |
4.5498 |
| H9 |
2.0842 |
2.6037 |
3.1532 |
2.5539 |
1.0783 |
3.9956 |
1.7897 |
1.7549 |
| 4.5299 |
4.5498 |
4.1978 |
| H10 |
3.1597 |
2.0399 |
3.6560 |
2.4741 |
4.3588 |
1.0727 |
5.1715 |
4.5299 |
4.5299 |
| 1.7897 |
1.7897 |
| H11 |
2.6037 |
2.0842 |
2.5539 |
3.1532 |
3.9956 |
1.0783 |
4.5299 |
4.1978 |
4.5498 |
1.7897 |
| 1.7549 |
| H12 |
2.6037 |
2.0842 |
2.5539 |
3.1532 |
3.9956 |
1.0783 |
4.5299 |
4.5498 |
4.1978 |
1.7897 |
1.7549 |
|
Maximum atom distance is 5.1715Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O4 |
120.955 |
|
N1 |
N2 |
C6 |
117.031 |
|
N2 |
N1 |
O3 |
120.955 |
|
N2 |
N1 |
C5 |
117.031 |
|
O3 |
N1 |
C5 |
122.015 |
|
O4 |
N2 |
C6 |
122.015 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H7 |
105.420 |
|
N1 |
C5 |
H8 |
108.550 |
|
N1 |
C5 |
H9 |
108.550 |
|
N2 |
C6 |
H10 |
105.420 |
|
N2 |
C6 |
H11 |
108.550 |
|
N2 |
C6 |
H12 |
108.550 |
|
H7 |
C5 |
H8 |
112.607 |
|
H7 |
C5 |
H9 |
112.607 |
|
H8 |
C5 |
H9 |
108.917 |
|
H10 |
C6 |
H11 |
112.607 |
|
H10 |
C6 |
H12 |
112.607 |
|
H11 |
C6 |
H12 |
108.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.