|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C2H2N2O (Furazan)
1A1 C2V
1910171554
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H INChIKey=JKFAIQOWCVVSKC-UHFFFAOYSA-N
QCISD(T)/TZVP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
1.1341 |
|
1.1341 |
0.0000 |
0.0000 |
| N2 |
0.0000 |
1.1420 |
0.3536 |
|
0.3536 |
0.0000 |
1.1420 |
| N3 |
0.0000 |
-1.1420 |
0.3536 |
|
0.3536 |
0.0000 |
-1.1420 |
| C4 |
0.0000 |
0.7127 |
-0.8836 |
|
-0.8836 |
0.0000 |
0.7127 |
| C5 |
0.0000 |
-0.7127 |
-0.8836 |
|
-0.8836 |
0.0000 |
-0.7127 |
| H6 |
0.0000 |
1.4051 |
-1.7099 |
|
-1.7099 |
0.0000 |
1.4051 |
| H7 |
0.0000 |
-1.4051 |
-1.7099 |
|
-1.7099 |
0.0000 |
-1.4051 |
Atom - Atom Distances (Å)
| |
O1 |
N2 |
N3 |
C4 |
C5 |
H6 |
H7 |
| O1 |
|
1.3833 |
1.3833 |
2.1399 |
2.1399 |
3.1721 |
3.1721 |
| N2 |
1.3833 |
| 2.2840 |
1.3096 |
2.2295 |
2.0802 |
3.2781 |
| N3 |
1.3833 |
2.2840 |
| 2.2295 |
1.3096 |
3.2781 |
2.0802 |
| C4 |
2.1399 |
1.3096 |
2.2295 |
|
1.4254 |
1.0780 |
2.2733 |
| C5 |
2.1399 |
2.2295 |
1.3096 |
1.4254 |
| 2.2733 |
1.0780 |
| H6 |
3.1721 |
2.0802 |
3.2781 |
1.0780 |
2.2733 |
| 2.8102 |
| H7 |
3.1721 |
3.2781 |
2.0802 |
2.2733 |
1.0780 |
2.8102 |
|
Maximum atom distance is 3.2781Å
between atoms N2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
N2 |
C4 |
105.214 |
|
O1 |
N3 |
C5 |
105.214 |
|
N2 |
O1 |
N3 |
111.299 |
|
N2 |
C4 |
C5 |
109.137 |
|
N3 |
C5 |
C4 |
109.137 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
H6 |
120.900 |
|
N3 |
C5 |
H7 |
120.900 |
|
C4 |
C5 |
H7 |
129.963 |
|
C5 |
C4 |
H6 |
129.963 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.