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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
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6999 |
1.2079 |
|
1.2079 |
0.6999 |
0.0000 |
| C2 |
0.0000 |
-0.6999 |
1.2079 |
|
1.2079 |
-0.6999 |
0.0000 |
| C3 |
0.0000 |
-1.3486 |
-0.0473 |
|
-0.0473 |
-1.3486 |
0.0000 |
| C4 |
0.0000 |
1.3486 |
-0.0473 |
|
-0.0473 |
1.3486 |
0.0000 |
| H5 |
0.0000 |
1.2805 |
2.1408 |
|
2.1408 |
1.2805 |
0.0000 |
| H6 |
0.0000 |
-1.2805 |
2.1408 |
|
2.1408 |
-1.2805 |
0.0000 |
| H7 |
0.0000 |
-2.4496 |
-0.1092 |
|
-0.1092 |
-2.4496 |
0.0000 |
| H8 |
0.0000 |
2.4496 |
-0.1092 |
|
-0.1092 |
2.4496 |
0.0000 |
| N9 |
0.0000 |
0.7108 |
-1.2851 |
|
-1.2851 |
0.7108 |
0.0000 |
| N10 |
0.0000 |
-0.7108 |
-1.2851 |
|
-1.2851 |
-0.7108 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
N9 |
N10 |
| C1 |
|
1.3998 |
2.4025 |
1.4129 |
1.0988 |
2.1892 |
3.4138 |
2.1900 |
2.4930 |
2.8645 |
| C2 |
1.3998 |
|
1.4129 |
2.4025 |
2.1892 |
1.0988 |
2.1900 |
3.4138 |
2.8645 |
2.4930 |
| C3 |
2.4025 |
1.4129 |
| 2.6972 |
3.4205 |
2.1891 |
1.1027 |
3.7987 |
2.4028 |
1.3924 |
| C4 |
1.4129 |
2.4025 |
2.6972 |
| 2.1891 |
3.4205 |
3.7987 |
1.1027 |
1.3924 |
2.4028 |
| H5 |
1.0988 |
2.1892 |
3.4205 |
2.1891 |
| 2.5611 |
4.3562 |
2.5355 |
3.4729 |
3.9626 |
| H6 |
2.1892 |
1.0988 |
2.1891 |
3.4205 |
2.5611 |
| 2.5355 |
4.3562 |
3.9626 |
3.4729 |
| H7 |
3.4138 |
2.1900 |
1.1027 |
3.7987 |
4.3562 |
2.5355 |
| 4.8992 |
3.3721 |
2.0990 |
| H8 |
2.1900 |
3.4138 |
3.7987 |
1.1027 |
2.5355 |
4.3562 |
4.8992 |
| 2.0990 |
3.3721 |
| N9 |
2.4930 |
2.8645 |
2.4028 |
1.3924 |
3.4729 |
3.9626 |
3.3721 |
2.0990 |
|
1.4217 |
| N10 |
2.8645 |
2.4930 |
1.3924 |
2.4028 |
3.9626 |
3.4729 |
2.0990 |
3.3721 |
1.4217 |
|
Maximum atom distance is 4.8992Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
117.329 |
|
C1 |
C4 |
N9 |
125.412 |
|
C2 |
C1 |
C4 |
117.329 |
|
C2 |
C3 |
N10 |
125.412 |
|
C3 |
N10 |
N9 |
117.259 |
|
C4 |
N9 |
N10 |
117.259 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
121.900 |
|
C1 |
C4 |
H8 |
120.544 |
|
C2 |
C1 |
H5 |
121.900 |
|
C2 |
C3 |
H7 |
120.544 |
|
C3 |
C2 |
H6 |
120.772 |
|
C4 |
C1 |
H5 |
120.772 |
|
H7 |
C3 |
N10 |
114.043 |
|
H8 |
C4 |
N9 |
114.043 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.