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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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Geometry for C2H2N2O (Furazan)
1A1 C2V
1910171554
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H INChIKey=JKFAIQOWCVVSKC-UHFFFAOYSA-N
MP2/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.1733 |
|
0.0000 |
1.1733 |
0.0000 |
N2 |
0.0000 |
1.1903 |
0.3792 |
|
1.1903 |
0.3792 |
0.0000 |
N3 |
0.0000 |
-1.1903 |
0.3792 |
|
-1.1903 |
0.3792 |
0.0000 |
C4 |
0.0000 |
0.7129 |
-0.9287 |
|
0.7129 |
-0.9287 |
0.0000 |
C5 |
0.0000 |
-0.7129 |
-0.9287 |
|
-0.7129 |
-0.9287 |
0.0000 |
H6 |
0.0000 |
1.4116 |
-1.7750 |
|
1.4116 |
-1.7750 |
0.0000 |
H7 |
0.0000 |
-1.4116 |
-1.7750 |
|
-1.4116 |
-1.7750 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
O1 |
|
1.4309 |
1.4309 |
2.2196 |
2.2196 |
3.2688 |
3.2688 |
N2 |
1.4309 |
| 2.3806 |
1.3923 |
2.3093 |
2.1655 |
3.3779 |
N3 |
1.4309 |
2.3806 |
| 2.3093 |
1.3923 |
3.3779 |
2.1655 |
C4 |
2.2196 |
1.3923 |
2.3093 |
|
1.4259 |
1.0974 |
2.2869 |
C5 |
2.2196 |
2.3093 |
1.3923 |
1.4259 |
| 2.2869 |
1.0974 |
H6 |
3.2688 |
2.1655 |
3.3779 |
1.0974 |
2.2869 |
| 2.8232 |
H7 |
3.2688 |
3.3779 |
2.1655 |
2.2869 |
1.0974 |
2.8232 |
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Maximum atom distance is 3.3779Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C4 |
103.658 |
|
O1 |
N3 |
C5 |
103.658 |
N2 |
O1 |
N3 |
112.581 |
|
N2 |
C4 |
C5 |
110.051 |
N3 |
C5 |
C4 |
110.051 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C4 |
H6 |
120.404 |
|
N3 |
C5 |
H7 |
120.404 |
C4 |
C5 |
H7 |
129.544 |
|
C5 |
C4 |
H6 |
129.544 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.