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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
PBEPBE/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.1324 |
|
0.0000 |
1.1324 |
0.0000 |
N2 |
0.0000 |
1.1397 |
0.3561 |
|
1.1397 |
0.3561 |
0.0000 |
N3 |
0.0000 |
-1.1397 |
0.3561 |
|
-1.1397 |
0.3561 |
0.0000 |
C4 |
0.0000 |
0.7097 |
-0.8846 |
|
0.7097 |
-0.8846 |
0.0000 |
C5 |
0.0000 |
-0.7097 |
-0.8846 |
|
-0.7097 |
-0.8846 |
0.0000 |
H6 |
0.0000 |
1.4089 |
-1.7144 |
|
1.4089 |
-1.7144 |
0.0000 |
H7 |
0.0000 |
-1.4089 |
-1.7144 |
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-1.4089 |
-1.7144 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
O1 |
|
1.3789 |
1.3789 |
2.1382 |
2.1382 |
3.1763 |
3.1763 |
N2 |
1.3789 |
| 2.2794 |
1.3131 |
2.2270 |
2.0879 |
3.2836 |
N3 |
1.3789 |
2.2794 |
| 2.2270 |
1.3131 |
3.2836 |
2.0879 |
C4 |
2.1382 |
1.3131 |
2.2270 |
|
1.4194 |
1.0851 |
2.2753 |
C5 |
2.1382 |
2.2270 |
1.3131 |
1.4194 |
| 2.2753 |
1.0851 |
H6 |
3.1763 |
2.0879 |
3.2836 |
1.0851 |
2.2753 |
| 2.8178 |
H7 |
3.1763 |
3.2836 |
2.0879 |
2.2753 |
1.0851 |
2.8178 |
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Maximum atom distance is 3.2836Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C4 |
105.144 |
|
O1 |
N3 |
C5 |
105.144 |
N2 |
O1 |
N3 |
111.481 |
|
N2 |
C4 |
C5 |
109.115 |
N3 |
C5 |
C4 |
109.115 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C4 |
H6 |
120.767 |
|
N3 |
C5 |
H7 |
120.767 |
C4 |
C5 |
H7 |
130.117 |
|
C5 |
C4 |
H6 |
130.117 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.