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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/aug-cc-pVTZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3967 |
0.0000 |
|
1.3967 |
0.0000 |
0.0000 |
| C2 |
1.2096 |
-0.6984 |
0.0000 |
|
-0.6984 |
1.2096 |
0.0000 |
| C3 |
-1.2096 |
-0.6984 |
0.0000 |
|
-0.6984 |
-1.2096 |
0.0000 |
| N4 |
0.0000 |
-1.4389 |
0.0000 |
|
-1.4389 |
0.0000 |
0.0000 |
| N5 |
1.2462 |
0.7195 |
0.0000 |
|
0.7195 |
1.2462 |
0.0000 |
| N6 |
-1.2462 |
0.7195 |
0.0000 |
|
0.7195 |
-1.2462 |
0.0000 |
| H7 |
0.0000 |
2.4261 |
0.0000 |
|
2.4261 |
0.0000 |
0.0000 |
| H8 |
2.1010 |
-1.2130 |
0.0000 |
|
-1.2130 |
2.1010 |
0.0000 |
| H9 |
-2.1010 |
-1.2130 |
0.0000 |
|
-1.2130 |
-2.1010 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
| 2.4192 |
2.4192 |
2.8357 |
1.4183 |
1.4183 |
1.0293 |
3.3504 |
3.3504 |
| C2 |
2.4192 |
| 2.4192 |
1.4183 |
1.4183 |
2.8357 |
3.3504 |
1.0293 |
3.3504 |
| C3 |
2.4192 |
2.4192 |
|
1.4183 |
2.8357 |
1.4183 |
3.3504 |
3.3504 |
1.0293 |
| N4 |
2.8357 |
1.4183 |
1.4183 |
| 2.4923 |
2.4923 |
3.8650 |
2.1132 |
2.1132 |
| N5 |
1.4183 |
1.4183 |
2.8357 |
2.4923 |
| 2.4923 |
2.1132 |
2.1132 |
3.8650 |
| N6 |
1.4183 |
2.8357 |
1.4183 |
2.4923 |
2.4923 |
| 2.1132 |
3.8650 |
2.1132 |
| H7 |
1.0293 |
3.3504 |
3.3504 |
3.8650 |
2.1132 |
2.1132 |
| 4.2021 |
4.2021 |
| H8 |
3.3504 |
1.0293 |
3.3504 |
2.1132 |
2.1132 |
3.8650 |
4.2021 |
| 4.2021 |
| H9 |
3.3504 |
3.3504 |
1.0293 |
2.1132 |
3.8650 |
2.1132 |
4.2021 |
4.2021 |
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Maximum atom distance is 4.2021Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
C2 |
117.047 |
|
C1 |
N6 |
C3 |
117.047 |
|
C2 |
N4 |
C3 |
117.047 |
|
N4 |
C2 |
N5 |
122.953 |
|
N4 |
C3 |
N6 |
122.953 |
|
N5 |
C1 |
N6 |
122.953 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N4 |
C2 |
H8 |
118.523 |
|
N4 |
C3 |
H9 |
118.523 |
|
N5 |
C1 |
H7 |
118.523 |
|
N5 |
C2 |
H8 |
118.523 |
|
N6 |
C1 |
H7 |
118.523 |
|
N6 |
C3 |
H9 |
118.523 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.