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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 C3H3N3 (1,3,5-Triazine)
1A1' D3H
1910171554
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H INChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N
B3LYP/TZVP
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.2929 |
0.0000 |
|
0.0000 |
1.2929 |
0.0000 |
| C2 |
1.1197 |
-0.6464 |
0.0000 |
|
1.1197 |
-0.6464 |
0.0000 |
| C3 |
-1.1197 |
-0.6464 |
0.0000 |
|
-1.1197 |
-0.6464 |
0.0000 |
| N4 |
0.0000 |
-1.3684 |
0.0000 |
|
0.0000 |
-1.3684 |
0.0000 |
| N5 |
1.1851 |
0.6842 |
0.0000 |
|
1.1851 |
0.6842 |
0.0000 |
| N6 |
-1.1851 |
0.6842 |
0.0000 |
|
-1.1851 |
0.6842 |
0.0000 |
| H7 |
0.0000 |
2.3779 |
0.0000 |
|
0.0000 |
2.3779 |
0.0000 |
| H8 |
2.0593 |
-1.1889 |
0.0000 |
|
2.0593 |
-1.1889 |
0.0000 |
| H9 |
-2.0593 |
-1.1889 |
0.0000 |
|
-2.0593 |
-1.1889 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
| 2.2394 |
2.2394 |
2.6613 |
1.3323 |
1.3323 |
1.0850 |
3.2249 |
3.2249 |
| C2 |
2.2394 |
| 2.2394 |
1.3323 |
1.3323 |
2.6613 |
3.2249 |
1.0850 |
3.2249 |
| C3 |
2.2394 |
2.2394 |
|
1.3323 |
2.6613 |
1.3323 |
3.2249 |
3.2249 |
1.0850 |
| N4 |
2.6613 |
1.3323 |
1.3323 |
| 2.3702 |
2.3702 |
3.7463 |
2.0671 |
2.0671 |
| N5 |
1.3323 |
1.3323 |
2.6613 |
2.3702 |
| 2.3702 |
2.0671 |
2.0671 |
3.7463 |
| N6 |
1.3323 |
2.6613 |
1.3323 |
2.3702 |
2.3702 |
| 2.0671 |
3.7463 |
2.0671 |
| H7 |
1.0850 |
3.2249 |
3.2249 |
3.7463 |
2.0671 |
2.0671 |
| 4.1186 |
4.1186 |
| H8 |
3.2249 |
1.0850 |
3.2249 |
2.0671 |
2.0671 |
3.7463 |
4.1186 |
| 4.1186 |
| H9 |
3.2249 |
3.2249 |
1.0850 |
2.0671 |
3.7463 |
2.0671 |
4.1186 |
4.1186 |
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Maximum atom distance is 4.1186Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
C2 |
114.373 |
|
C1 |
N6 |
C3 |
114.373 |
|
C2 |
N4 |
C3 |
114.373 |
|
N4 |
C2 |
N5 |
125.627 |
|
N4 |
C3 |
N6 |
125.627 |
|
N5 |
C1 |
N6 |
125.627 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N4 |
C2 |
H8 |
117.186 |
|
N4 |
C3 |
H9 |
117.186 |
|
N5 |
C1 |
H7 |
117.186 |
|
N5 |
C2 |
H8 |
117.186 |
|
N6 |
C1 |
H7 |
117.186 |
|
N6 |
C3 |
H9 |
117.186 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.