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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 C4H4N2 (Pyridazine)
1A1 C2V
1910171554
InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H INChIKey=PBMFSQRYOILNGV-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6961 |
1.1879 |
|
1.1879 |
0.6961 |
0.0000 |
| C2 |
0.0000 |
-0.6961 |
1.1879 |
|
1.1879 |
-0.6961 |
0.0000 |
| C3 |
0.0000 |
-1.3281 |
-0.0658 |
|
-0.0658 |
-1.3281 |
0.0000 |
| C4 |
0.0000 |
1.3281 |
-0.0658 |
|
-0.0658 |
1.3281 |
0.0000 |
| H5 |
0.0000 |
1.2796 |
2.1141 |
|
2.1141 |
1.2796 |
0.0000 |
| H6 |
0.0000 |
-1.2796 |
2.1141 |
|
2.1141 |
-1.2796 |
0.0000 |
| H7 |
0.0000 |
-2.4210 |
-0.1519 |
|
-0.1519 |
-2.4210 |
0.0000 |
| H8 |
0.0000 |
2.4210 |
-0.1519 |
|
-0.1519 |
2.4210 |
0.0000 |
| N9 |
0.0000 |
0.6724 |
-1.2421 |
|
-1.2421 |
0.6724 |
0.0000 |
| N10 |
0.0000 |
-0.6724 |
-1.2421 |
|
-1.2421 |
-0.6724 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N9 |
N10 |
| C1 |
|
1.3923 |
2.3810 |
1.4040 |
1.0947 |
2.1821 |
3.3929 |
2.1841 |
2.4302 |
2.7889 |
| C2 |
1.3923 |
|
1.4040 |
2.3810 |
2.1821 |
1.0947 |
2.1841 |
3.3929 |
2.7889 |
2.4302 |
| C3 |
2.3810 |
1.4040 |
| 2.6561 |
3.3988 |
2.1804 |
1.0964 |
3.7501 |
2.3207 |
1.3468 |
| C4 |
1.4040 |
2.3810 |
2.6561 |
| 2.1804 |
3.3988 |
3.7501 |
1.0964 |
1.3468 |
2.3207 |
| H5 |
1.0947 |
2.1821 |
3.3988 |
2.1804 |
| 2.5593 |
4.3393 |
2.5372 |
3.4107 |
3.8826 |
| H6 |
2.1821 |
1.0947 |
2.1804 |
3.3988 |
2.5593 |
| 2.5372 |
4.3393 |
3.8826 |
3.4107 |
| H7 |
3.3929 |
2.1841 |
1.0964 |
3.7501 |
4.3393 |
2.5372 |
| 4.8421 |
3.2799 |
2.0607 |
| H8 |
2.1841 |
3.3929 |
3.7501 |
1.0964 |
2.5372 |
4.3393 |
4.8421 |
| 2.0607 |
3.2799 |
| N9 |
2.4302 |
2.7889 |
2.3207 |
1.3468 |
3.4107 |
3.8826 |
3.2799 |
2.0607 |
|
1.3447 |
| N10 |
2.7889 |
2.4302 |
1.3468 |
2.3207 |
3.8826 |
3.4107 |
2.0607 |
3.2799 |
1.3447 |
|
Maximum atom distance is 4.8421Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
116.750 |
|
C1 |
C4 |
N9 |
124.115 |
|
C2 |
C1 |
C4 |
116.750 |
|
C2 |
C3 |
N10 |
124.115 |
|
C3 |
N10 |
N9 |
119.135 |
|
C4 |
N9 |
N10 |
119.135 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
122.211 |
|
C1 |
C4 |
H8 |
121.255 |
|
C2 |
C1 |
H5 |
122.211 |
|
C2 |
C3 |
H7 |
121.255 |
|
C3 |
C2 |
H6 |
121.039 |
|
C4 |
C1 |
H5 |
121.039 |
|
H7 |
C3 |
N10 |
114.630 |
|
H8 |
C4 |
N9 |
114.630 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.