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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 (1,3-Diazine)
1A1 C2V
1910171554
InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H INChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N
HF/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3585 |
|
0.0000 |
1.3585 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3288 |
|
0.0000 |
-1.3288 |
0.0000 |
| C3 |
0.0000 |
1.1871 |
0.6278 |
|
1.1871 |
0.6278 |
0.0000 |
| C4 |
0.0000 |
-1.1871 |
0.6278 |
|
-1.1871 |
0.6278 |
0.0000 |
| N5 |
0.0000 |
1.1844 |
-0.7112 |
|
1.1844 |
-0.7112 |
0.0000 |
| N6 |
0.0000 |
-1.1844 |
-0.7112 |
|
-1.1844 |
-0.7112 |
0.0000 |
| H7 |
0.0000 |
0.0000 |
2.4274 |
|
0.0000 |
2.4274 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
-2.3962 |
|
0.0000 |
-2.3962 |
0.0000 |
| H9 |
0.0000 |
2.1442 |
1.1066 |
|
2.1442 |
1.1066 |
0.0000 |
| H10 |
0.0000 |
-2.1442 |
1.1066 |
|
-2.1442 |
1.1066 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 2.6873 |
1.3939 |
1.3939 |
2.3846 |
2.3846 |
1.0690 |
3.7547 |
2.1589 |
2.1589 |
| C2 |
2.6873 |
| 2.2886 |
2.2886 |
1.3357 |
1.3357 |
3.7562 |
1.0674 |
3.2448 |
3.2448 |
| C3 |
1.3939 |
2.2886 |
| 2.3742 |
1.3390 |
2.7234 |
2.1559 |
3.2487 |
1.0701 |
3.3655 |
| C4 |
1.3939 |
2.2886 |
2.3742 |
| 2.7234 |
1.3390 |
2.1559 |
3.2487 |
3.3655 |
1.0701 |
| N5 |
2.3846 |
1.3357 |
1.3390 |
2.7234 |
| 2.3688 |
3.3547 |
2.0596 |
2.0556 |
3.7926 |
| N6 |
2.3846 |
1.3357 |
2.7234 |
1.3390 |
2.3688 |
| 3.3547 |
2.0596 |
3.7926 |
2.0556 |
| H7 |
1.0690 |
3.7562 |
2.1559 |
2.1559 |
3.3547 |
3.3547 |
| 4.8237 |
2.5183 |
2.5183 |
| H8 |
3.7547 |
1.0674 |
3.2487 |
3.2487 |
2.0596 |
2.0596 |
4.8237 |
| 4.1070 |
4.1070 |
| H9 |
2.1589 |
3.2448 |
1.0701 |
3.3655 |
2.0556 |
3.7926 |
2.5183 |
4.1070 |
| 4.2883 |
| H10 |
2.1589 |
3.2448 |
3.3655 |
1.0701 |
3.7926 |
2.0556 |
2.5183 |
4.1070 |
4.2883 |
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Maximum atom distance is 4.8237Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N5 |
121.494 |
|
C1 |
C4 |
N6 |
121.494 |
|
C2 |
N5 |
C3 |
117.657 |
|
C2 |
N6 |
C4 |
117.657 |
|
C3 |
C1 |
C4 |
116.778 |
|
N5 |
C2 |
N6 |
124.921 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
121.812 |
|
C1 |
C4 |
H10 |
121.812 |
|
C3 |
C1 |
H7 |
121.611 |
|
C4 |
C1 |
H7 |
121.611 |
|
N5 |
C2 |
H8 |
117.540 |
|
N5 |
C3 |
H9 |
116.695 |
|
N6 |
C2 |
H8 |
117.540 |
|
N6 |
C4 |
H10 |
116.695 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.