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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
B3LYP/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3613 |
|
1.3613 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.3312 |
|
-1.3312 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1896 |
0.6329 |
|
0.6329 |
0.0000 |
1.1896 |
| C4 |
0.0000 |
-1.1896 |
0.6329 |
|
0.6329 |
0.0000 |
-1.1896 |
| N5 |
0.0000 |
1.2031 |
-0.7192 |
|
-0.7192 |
0.0000 |
1.2031 |
| N6 |
0.0000 |
-1.2031 |
-0.7192 |
|
-0.7192 |
0.0000 |
-1.2031 |
| H7 |
0.0000 |
0.0000 |
2.4433 |
|
2.4433 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
-2.4138 |
|
-2.4138 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1526 |
1.1320 |
|
1.1320 |
0.0000 |
2.1526 |
| H10 |
0.0000 |
-2.1526 |
1.1320 |
|
1.1320 |
0.0000 |
-2.1526 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 2.6924 |
1.3949 |
1.3949 |
2.4033 |
2.4033 |
1.0820 |
3.7750 |
2.1648 |
2.1648 |
| C2 |
2.6924 |
| 2.2962 |
2.2962 |
1.3498 |
1.3498 |
3.7744 |
1.0826 |
3.2712 |
3.2712 |
| C3 |
1.3949 |
2.2962 |
| 2.3792 |
1.3522 |
2.7483 |
2.1662 |
3.2707 |
1.0846 |
3.3793 |
| C4 |
1.3949 |
2.2962 |
2.3792 |
| 2.7483 |
1.3522 |
2.1662 |
3.2707 |
3.3793 |
1.0846 |
| N5 |
2.4033 |
1.3498 |
1.3522 |
2.7483 |
| 2.4061 |
3.3836 |
2.0782 |
2.0805 |
3.8324 |
| N6 |
2.4033 |
1.3498 |
2.7483 |
1.3522 |
2.4061 |
| 3.3836 |
2.0782 |
3.8324 |
2.0805 |
| H7 |
1.0820 |
3.7744 |
2.1662 |
2.1662 |
3.3836 |
3.3836 |
| 4.8570 |
2.5206 |
2.5206 |
| H8 |
3.7750 |
1.0826 |
3.2707 |
3.2707 |
2.0782 |
2.0782 |
4.8570 |
| 4.1480 |
4.1480 |
| H9 |
2.1648 |
3.2712 |
1.0846 |
3.3793 |
2.0805 |
3.8324 |
2.5206 |
4.1480 |
| 4.3052 |
| H10 |
2.1648 |
3.2712 |
3.3793 |
1.0846 |
3.8324 |
2.0805 |
2.5206 |
4.1480 |
4.3052 |
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Maximum atom distance is 4.8570Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N5 |
122.048 |
|
C1 |
C4 |
N6 |
122.048 |
|
C2 |
N5 |
C3 |
116.391 |
|
C2 |
N6 |
C4 |
116.391 |
|
C3 |
C1 |
C4 |
117.044 |
|
N5 |
C2 |
N6 |
126.077 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
121.127 |
|
C1 |
C4 |
H10 |
121.127 |
|
C3 |
C1 |
H7 |
121.478 |
|
C4 |
C1 |
H7 |
121.478 |
|
N5 |
C2 |
H8 |
116.962 |
|
N5 |
C3 |
H9 |
116.825 |
|
N6 |
C2 |
H8 |
116.962 |
|
N6 |
C4 |
H10 |
116.825 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.