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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3LYP/CEP-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1372 |
|
0.0000 |
1.1372 |
0.0000 |
| N2 |
0.0000 |
1.1477 |
0.3591 |
|
1.1477 |
0.3591 |
0.0000 |
| N3 |
0.0000 |
-1.1477 |
0.3591 |
|
-1.1477 |
0.3591 |
0.0000 |
| C4 |
0.0000 |
0.7248 |
-0.8907 |
|
0.7248 |
-0.8907 |
0.0000 |
| C5 |
0.0000 |
-0.7248 |
-0.8907 |
|
-0.7248 |
-0.8907 |
0.0000 |
| H6 |
0.0000 |
1.4316 |
-1.7188 |
|
1.4316 |
-1.7188 |
0.0000 |
| H7 |
0.0000 |
-1.4316 |
-1.7188 |
|
-1.4316 |
-1.7188 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
| O1 |
|
1.3866 |
1.3866 |
2.1535 |
2.1535 |
3.1947 |
3.1947 |
| N2 |
1.3866 |
| 2.2955 |
1.3194 |
2.2513 |
2.0972 |
3.3122 |
| N3 |
1.3866 |
2.2955 |
| 2.2513 |
1.3194 |
3.3122 |
2.0972 |
| C4 |
2.1535 |
1.3194 |
2.2513 |
|
1.4495 |
1.0888 |
2.3099 |
| C5 |
2.1535 |
2.2513 |
1.3194 |
1.4495 |
| 2.3099 |
1.0888 |
| H6 |
3.1947 |
2.0972 |
3.3122 |
1.0888 |
2.3099 |
| 2.8632 |
| H7 |
3.1947 |
3.3122 |
2.0972 |
2.3099 |
1.0888 |
2.8632 |
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Maximum atom distance is 3.3122Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
C4 |
105.437 |
|
O1 |
N3 |
C5 |
105.437 |
|
N2 |
O1 |
N3 |
111.731 |
|
N2 |
C4 |
C5 |
108.697 |
|
N3 |
C5 |
C4 |
108.697 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
H6 |
120.821 |
|
N3 |
C5 |
H7 |
120.821 |
|
C4 |
C5 |
H7 |
130.481 |
|
C5 |
C4 |
H6 |
130.481 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.