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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/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.3422 |
|
1.3422 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.2949 |
|
-1.2949 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.1695 |
0.6121 |
|
0.6121 |
0.0000 |
1.1695 |
| C4 |
0.0000 |
-1.1695 |
0.6121 |
|
0.6121 |
0.0000 |
-1.1695 |
| N5 |
0.0000 |
1.1756 |
-0.7051 |
|
-0.7051 |
0.0000 |
1.1756 |
| N6 |
0.0000 |
-1.1756 |
-0.7051 |
|
-0.7051 |
0.0000 |
-1.1756 |
| H7 |
0.0000 |
0.0000 |
2.4129 |
|
2.4129 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
0.0000 |
-2.3685 |
|
-2.3685 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1272 |
1.0995 |
|
1.0995 |
0.0000 |
2.1272 |
| H10 |
0.0000 |
-2.1272 |
1.0995 |
|
1.0995 |
0.0000 |
-2.1272 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 2.6371 |
1.3787 |
1.3787 |
2.3608 |
2.3608 |
1.0708 |
3.7107 |
2.1410 |
2.1410 |
| C2 |
2.6371 |
| 2.2370 |
2.2370 |
1.3153 |
1.3153 |
3.7078 |
1.0736 |
3.2028 |
3.2028 |
| C3 |
1.3787 |
2.2370 |
| 2.3390 |
1.3172 |
2.6897 |
2.1473 |
3.2018 |
1.0746 |
3.3325 |
| C4 |
1.3787 |
2.2370 |
2.3390 |
| 2.6897 |
1.3172 |
2.1473 |
3.2018 |
3.3325 |
1.0746 |
| N5 |
2.3608 |
1.3153 |
1.3172 |
2.6897 |
| 2.3512 |
3.3323 |
2.0369 |
2.0401 |
3.7636 |
| N6 |
2.3608 |
1.3153 |
2.6897 |
1.3172 |
2.3512 |
| 3.3323 |
2.0369 |
3.7636 |
2.0401 |
| H7 |
1.0708 |
3.7078 |
2.1473 |
2.1473 |
3.3323 |
3.3323 |
| 4.7814 |
2.5000 |
2.5000 |
| H8 |
3.7107 |
1.0736 |
3.2018 |
3.2018 |
2.0369 |
2.0369 |
4.7814 |
| 4.0684 |
4.0684 |
| H9 |
2.1410 |
3.2028 |
1.0746 |
3.3325 |
2.0401 |
3.7636 |
2.5000 |
4.0684 |
| 4.2544 |
| H10 |
2.1410 |
3.2028 |
3.3325 |
1.0746 |
3.7636 |
2.0401 |
2.5000 |
4.0684 |
4.2544 |
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Maximum atom distance is 4.7814Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
N5 |
122.241 |
|
C1 |
C4 |
N6 |
122.241 |
|
C2 |
N5 |
C3 |
116.377 |
|
C2 |
N6 |
C4 |
116.377 |
|
C3 |
C1 |
C4 |
116.049 |
|
N5 |
C2 |
N6 |
126.715 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
121.052 |
|
C1 |
C4 |
H10 |
121.052 |
|
C3 |
C1 |
H7 |
121.976 |
|
C4 |
C1 |
H7 |
121.976 |
|
N5 |
C2 |
H8 |
116.643 |
|
N5 |
C3 |
H9 |
116.707 |
|
N6 |
C2 |
H8 |
116.643 |
|
N6 |
C4 |
H10 |
116.707 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.