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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
B3PW91/aug-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 |
1.1182 |
|
1.1182 |
0.0000 |
0.0000 |
N2 |
0.0000 |
1.1217 |
0.3550 |
|
0.3550 |
0.0000 |
1.1217 |
N3 |
0.0000 |
-1.1217 |
0.3550 |
|
0.3550 |
0.0000 |
-1.1217 |
C4 |
0.0000 |
0.7075 |
-0.8766 |
|
-0.8766 |
0.0000 |
0.7075 |
C5 |
0.0000 |
-0.7075 |
-0.8766 |
|
-0.8766 |
0.0000 |
-0.7075 |
H6 |
0.0000 |
1.4042 |
-1.6982 |
|
-1.6982 |
0.0000 |
1.4042 |
H7 |
0.0000 |
-1.4042 |
-1.6982 |
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-1.6982 |
0.0000 |
-1.4042 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
O1 |
|
1.3568 |
1.3568 |
2.1165 |
2.1165 |
3.1471 |
3.1471 |
N2 |
1.3568 |
| 2.2435 |
1.2993 |
2.2051 |
2.0725 |
3.2551 |
N3 |
1.3568 |
2.2435 |
| 2.2051 |
1.2993 |
3.2551 |
2.0725 |
C4 |
2.1165 |
1.2993 |
2.2051 |
|
1.4149 |
1.0773 |
2.2658 |
C5 |
2.1165 |
2.2051 |
1.2993 |
1.4149 |
| 2.2658 |
1.0773 |
H6 |
3.1471 |
2.0725 |
3.2551 |
1.0773 |
2.2658 |
| 2.8083 |
H7 |
3.1471 |
3.2551 |
2.0725 |
2.2658 |
1.0773 |
2.8083 |
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Maximum atom distance is 3.2551Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C4 |
105.638 |
|
O1 |
N3 |
C5 |
105.638 |
N2 |
O1 |
N3 |
111.536 |
|
N2 |
C4 |
C5 |
108.594 |
N3 |
C5 |
C4 |
108.594 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C4 |
H6 |
121.112 |
|
N3 |
C5 |
H7 |
121.112 |
C4 |
C5 |
H7 |
130.295 |
|
C5 |
C4 |
H6 |
130.295 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.