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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/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.0597 |
0.6447 |
0.0000 |
|
0.6462 |
0.0396 |
0.0000 |
| N2 |
0.0597 |
-0.6447 |
0.0000 |
|
-0.6462 |
-0.0396 |
0.0000 |
| O3 |
-1.1886 |
1.2036 |
0.0000 |
|
1.3712 |
-0.9905 |
0.0000 |
| O4 |
1.1886 |
-1.2036 |
0.0000 |
|
-1.3712 |
0.9905 |
0.0000 |
| C5 |
1.1886 |
1.4023 |
0.0000 |
|
1.2040 |
1.3890 |
0.0000 |
| C6 |
-1.1886 |
-1.4023 |
0.0000 |
|
-1.2040 |
-1.3890 |
0.0000 |
| H7 |
0.8948 |
2.4510 |
0.0000 |
|
2.2854 |
1.2591 |
0.0000 |
| H8 |
1.7728 |
1.1351 |
0.8869 |
|
0.8506 |
1.9255 |
0.8869 |
| H9 |
1.7728 |
1.1351 |
-0.8869 |
|
0.8506 |
1.9255 |
-0.8869 |
| H10 |
-0.8948 |
-2.4510 |
0.0000 |
|
-2.2854 |
-1.2591 |
0.0000 |
| H11 |
-1.7728 |
-1.1351 |
0.8869 |
|
-0.8506 |
-1.9255 |
0.8869 |
| H12 |
-1.7728 |
-1.1351 |
-0.8869 |
|
-0.8506 |
-1.9255 |
-0.8869 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.2949 |
1.2596 |
2.2303 |
1.4602 |
2.3376 |
2.0430 |
2.0940 |
2.0940 |
3.2064 |
2.6246 |
2.6246 |
| N2 |
1.2949 |
| 2.2303 |
1.2596 |
2.3376 |
1.4602 |
3.2064 |
2.6246 |
2.6246 |
2.0430 |
2.0940 |
2.0940 |
| O3 |
1.2596 |
2.2303 |
| 3.3831 |
2.3854 |
2.6059 |
2.4282 |
3.0920 |
3.0920 |
3.6664 |
2.5685 |
2.5685 |
| O4 |
2.2303 |
1.2596 |
3.3831 |
| 2.6059 |
2.3854 |
3.6664 |
2.5685 |
2.5685 |
2.4282 |
3.0920 |
3.0920 |
| C5 |
1.4602 |
2.3376 |
2.3854 |
2.6059 |
| 3.6764 |
1.0892 |
1.0951 |
1.0951 |
4.3804 |
3.9992 |
3.9992 |
| C6 |
2.3376 |
1.4602 |
2.6059 |
2.3854 |
3.6764 |
| 4.3804 |
3.9992 |
3.9992 |
1.0892 |
1.0951 |
1.0951 |
| H7 |
2.0430 |
3.2064 |
2.4282 |
3.6664 |
1.0892 |
4.3804 |
| 1.8136 |
1.8136 |
5.2185 |
4.5566 |
4.5566 |
| H8 |
2.0940 |
2.6246 |
3.0920 |
2.5685 |
1.0951 |
3.9992 |
1.8136 |
| 1.7738 |
4.5566 |
4.2100 |
4.5684 |
| H9 |
2.0940 |
2.6246 |
3.0920 |
2.5685 |
1.0951 |
3.9992 |
1.8136 |
1.7738 |
| 4.5566 |
4.5684 |
4.2100 |
| H10 |
3.2064 |
2.0430 |
3.6664 |
2.4282 |
4.3804 |
1.0892 |
5.2185 |
4.5566 |
4.5566 |
| 1.8136 |
1.8136 |
| H11 |
2.6246 |
2.0940 |
2.5685 |
3.0920 |
3.9992 |
1.0951 |
4.5566 |
4.2100 |
4.5684 |
1.8136 |
| 1.7738 |
| H12 |
2.6246 |
2.0940 |
2.5685 |
3.0920 |
3.9992 |
1.0951 |
4.5566 |
4.5684 |
4.2100 |
1.8136 |
1.7738 |
|
Maximum atom distance is 5.2185Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O4 |
121.631 |
|
N1 |
N2 |
C6 |
115.963 |
|
N2 |
N1 |
O3 |
121.631 |
|
N2 |
N1 |
C5 |
115.963 |
|
O3 |
N1 |
C5 |
122.406 |
|
O4 |
N2 |
C6 |
122.406 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C5 |
H7 |
105.604 |
|
N1 |
C5 |
H8 |
109.235 |
|
N1 |
C5 |
H9 |
109.235 |
|
N2 |
C6 |
H10 |
105.604 |
|
N2 |
C6 |
H11 |
109.235 |
|
N2 |
C6 |
H12 |
109.235 |
|
H7 |
C5 |
H8 |
112.262 |
|
H7 |
C5 |
H9 |
112.262 |
|
H8 |
C5 |
H9 |
108.167 |
|
H10 |
C6 |
H11 |
112.262 |
|
H10 |
C6 |
H12 |
112.262 |
|
H11 |
C6 |
H12 |
108.167 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.