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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
HSEh1PBE/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 |
-1.3532 |
|
0.0000 |
-1.3532 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.3220 |
|
0.0000 |
1.3220 |
0.0000 |
| C3 |
0.0000 |
1.1902 |
-0.6262 |
|
1.1902 |
-0.6262 |
0.0000 |
| C4 |
0.0000 |
-1.1902 |
-0.6262 |
|
-1.1902 |
-0.6262 |
0.0000 |
| N5 |
0.0000 |
1.1978 |
0.7137 |
|
1.1978 |
0.7137 |
0.0000 |
| N6 |
0.0000 |
-1.1978 |
0.7137 |
|
-1.1978 |
0.7137 |
0.0000 |
| H7 |
0.0000 |
0.0000 |
-2.4340 |
|
0.0000 |
-2.4340 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
2.3989 |
|
0.0000 |
2.3989 |
0.0000 |
| H9 |
0.0000 |
2.1466 |
-1.1278 |
|
2.1466 |
-1.1278 |
0.0000 |
| H10 |
0.0000 |
-2.1466 |
-1.1278 |
|
-2.1466 |
-1.1278 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 2.6752 |
1.3946 |
1.3946 |
2.3889 |
2.3889 |
1.0808 |
3.7521 |
2.1584 |
2.1584 |
| C2 |
2.6752 |
| 2.2829 |
2.2829 |
1.3434 |
1.3434 |
3.7560 |
1.0769 |
3.2572 |
3.2572 |
| C3 |
1.3946 |
2.2829 |
| 2.3803 |
1.3399 |
2.7382 |
2.1644 |
3.2508 |
1.0800 |
3.3742 |
| C4 |
1.3946 |
2.2829 |
2.3803 |
| 2.7382 |
1.3399 |
2.1644 |
3.2508 |
3.3742 |
1.0800 |
| N5 |
2.3889 |
1.3434 |
1.3399 |
2.7382 |
| 2.3956 |
3.3679 |
2.0675 |
2.0716 |
3.8179 |
| N6 |
2.3889 |
1.3434 |
2.7382 |
1.3399 |
2.3956 |
| 3.3679 |
2.0675 |
3.8179 |
2.0716 |
| H7 |
1.0808 |
3.7560 |
2.1644 |
2.1644 |
3.3679 |
3.3679 |
| 4.8329 |
2.5127 |
2.5127 |
| H8 |
3.7521 |
1.0769 |
3.2508 |
3.2508 |
2.0675 |
2.0675 |
4.8329 |
| 4.1287 |
4.1287 |
| H9 |
2.1584 |
3.2572 |
1.0800 |
3.3742 |
2.0716 |
3.8179 |
2.5127 |
4.1287 |
| 4.2932 |
| H10 |
2.1584 |
3.2572 |
3.3742 |
1.0800 |
3.8179 |
2.0716 |
2.5127 |
4.1287 |
4.2932 |
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Maximum atom distance is 4.8329Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N5 |
121.744 |
|
C1 |
C4 |
N6 |
121.744 |
|
C2 |
N5 |
C3 |
116.595 |
|
C2 |
N6 |
C4 |
116.595 |
|
C3 |
C1 |
C4 |
117.163 |
|
N5 |
C2 |
N6 |
126.158 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
120.903 |
|
C1 |
C4 |
H10 |
120.903 |
|
C3 |
C1 |
H7 |
121.418 |
|
C4 |
C1 |
H7 |
121.418 |
|
N5 |
C2 |
H8 |
116.921 |
|
N5 |
C3 |
H9 |
117.352 |
|
N6 |
C2 |
H8 |
116.921 |
|
N6 |
C4 |
H10 |
117.352 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.