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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/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
1.1323 |
|
1.1323 |
0.0000 |
0.0000 |
N2 |
0.0000 |
1.1424 |
0.3572 |
|
0.3572 |
0.0000 |
1.1424 |
N3 |
0.0000 |
-1.1424 |
0.3572 |
|
0.3572 |
0.0000 |
-1.1424 |
C4 |
0.0000 |
0.7113 |
-0.8856 |
|
-0.8856 |
0.0000 |
0.7113 |
C5 |
0.0000 |
-0.7113 |
-0.8856 |
|
-0.8856 |
0.0000 |
-0.7113 |
H6 |
0.0000 |
1.4124 |
-1.7158 |
|
-1.7158 |
0.0000 |
1.4124 |
H7 |
0.0000 |
-1.4124 |
-1.7158 |
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-1.7158 |
0.0000 |
-1.4124 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
O1 |
|
1.3805 |
1.3805 |
2.1396 |
2.1396 |
3.1791 |
3.1791 |
N2 |
1.3805 |
| 2.2847 |
1.3155 |
2.2318 |
2.0906 |
3.2901 |
N3 |
1.3805 |
2.2847 |
| 2.2318 |
1.3155 |
3.2901 |
2.0906 |
C4 |
2.1396 |
1.3155 |
2.2318 |
|
1.4226 |
1.0867 |
2.2802 |
C5 |
2.1396 |
2.2318 |
1.3155 |
1.4226 |
| 2.2802 |
1.0867 |
H6 |
3.1791 |
2.0906 |
3.2901 |
1.0867 |
2.2802 |
| 2.8249 |
H7 |
3.1791 |
3.2901 |
2.0906 |
2.2802 |
1.0867 |
2.8249 |
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Maximum atom distance is 3.2901Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C4 |
105.027 |
|
O1 |
N3 |
C5 |
105.027 |
N2 |
O1 |
N3 |
111.689 |
|
N2 |
C4 |
C5 |
109.128 |
N3 |
C5 |
C4 |
109.128 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C4 |
H6 |
120.689 |
|
N3 |
C5 |
H7 |
120.689 |
C4 |
C5 |
H7 |
130.183 |
|
C5 |
C4 |
H6 |
130.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.