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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
B2PLYP=FULL/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 |
1.1256 |
|
1.1256 |
0.0000 |
0.0000 |
N2 |
0.0000 |
1.1305 |
0.3542 |
|
0.3542 |
0.0000 |
1.1305 |
N3 |
0.0000 |
-1.1305 |
0.3542 |
|
0.3542 |
0.0000 |
-1.1305 |
C4 |
0.0000 |
0.7063 |
-0.8802 |
|
-0.8802 |
0.0000 |
0.7063 |
C5 |
0.0000 |
-0.7063 |
-0.8802 |
|
-0.8802 |
0.0000 |
-0.7063 |
H6 |
0.0000 |
1.3978 |
-1.7009 |
|
-1.7009 |
0.0000 |
1.3978 |
H7 |
0.0000 |
-1.3978 |
-1.7009 |
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-1.7009 |
0.0000 |
-1.3978 |
Atom - Atom Distances (Å)
|
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
O1 |
|
1.3686 |
1.3686 |
2.1265 |
2.1265 |
3.1532 |
3.1532 |
N2 |
1.3686 |
| 2.2611 |
1.3052 |
2.2131 |
2.0724 |
3.2582 |
N3 |
1.3686 |
2.2611 |
| 2.2131 |
1.3052 |
3.2582 |
2.0724 |
C4 |
2.1265 |
1.3052 |
2.2131 |
|
1.4126 |
1.0732 |
2.2585 |
C5 |
2.1265 |
2.2131 |
1.3052 |
1.4126 |
| 2.2585 |
1.0732 |
H6 |
3.1532 |
2.0724 |
3.2582 |
1.0732 |
2.2585 |
| 2.7955 |
H7 |
3.1532 |
3.2582 |
2.0724 |
2.2585 |
1.0732 |
2.7955 |
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Maximum atom distance is 3.2582Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
N2 |
C4 |
105.339 |
|
O1 |
N3 |
C5 |
105.339 |
N2 |
O1 |
N3 |
111.389 |
|
N2 |
C4 |
C5 |
108.966 |
N3 |
C5 |
C4 |
108.966 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C4 |
H6 |
120.922 |
|
N3 |
C5 |
H7 |
120.922 |
C4 |
C5 |
H7 |
130.112 |
|
C5 |
C4 |
H6 |
130.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.