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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
B2PLYP/cc-pVTZ
Point group is D3h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
1.3964 |
0.0000 |
|
0.0000 |
1.3964 |
0.0000 |
| C2 |
1.2093 |
-0.6982 |
0.0000 |
|
1.2093 |
-0.6982 |
0.0000 |
| C3 |
-1.2093 |
-0.6982 |
0.0000 |
|
-1.2093 |
-0.6982 |
0.0000 |
| N4 |
0.0000 |
-1.4405 |
0.0000 |
|
0.0000 |
-1.4405 |
0.0000 |
| N5 |
1.2475 |
0.7202 |
0.0000 |
|
1.2475 |
0.7202 |
0.0000 |
| N6 |
-1.2475 |
0.7202 |
0.0000 |
|
-1.2475 |
0.7202 |
0.0000 |
| H7 |
0.0000 |
2.4260 |
0.0000 |
|
0.0000 |
2.4260 |
0.0000 |
| H8 |
2.1010 |
-1.2130 |
0.0000 |
|
2.1010 |
-1.2130 |
0.0000 |
| H9 |
-2.1010 |
-1.2130 |
0.0000 |
|
-2.1010 |
-1.2130 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
N4 |
N5 |
N6 |
H7 |
H8 |
H9 |
| C1 |
| 2.4186 |
2.4186 |
2.8369 |
1.4190 |
1.4190 |
1.0296 |
3.3501 |
3.3501 |
| C2 |
2.4186 |
| 2.4186 |
1.4190 |
1.4190 |
2.8369 |
3.3501 |
1.0296 |
3.3501 |
| C3 |
2.4186 |
2.4186 |
|
1.4190 |
2.8369 |
1.4190 |
3.3501 |
3.3501 |
1.0296 |
| N4 |
2.8369 |
1.4190 |
1.4190 |
| 2.4950 |
2.4950 |
3.8665 |
2.1132 |
2.1132 |
| N5 |
1.4190 |
1.4190 |
2.8369 |
2.4950 |
| 2.4950 |
2.1132 |
2.1132 |
3.8665 |
| N6 |
1.4190 |
2.8369 |
1.4190 |
2.4950 |
2.4950 |
| 2.1132 |
3.8665 |
2.1132 |
| H7 |
1.0296 |
3.3501 |
3.3501 |
3.8665 |
2.1132 |
2.1132 |
| 4.2019 |
4.2019 |
| H8 |
3.3501 |
1.0296 |
3.3501 |
2.1132 |
2.1132 |
3.8665 |
4.2019 |
| 4.2019 |
| H9 |
3.3501 |
3.3501 |
1.0296 |
2.1132 |
3.8665 |
2.1132 |
4.2019 |
4.2019 |
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Maximum atom distance is 4.2019Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N5 |
C2 |
116.917 |
|
C1 |
N6 |
C3 |
116.917 |
|
C2 |
N4 |
C3 |
116.917 |
|
N4 |
C2 |
N5 |
123.083 |
|
N4 |
C3 |
N6 |
123.083 |
|
N5 |
C1 |
N6 |
123.083 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N4 |
C2 |
H8 |
118.458 |
|
N4 |
C3 |
H9 |
118.458 |
|
N5 |
C1 |
H7 |
118.458 |
|
N5 |
C2 |
H8 |
118.458 |
|
N6 |
C1 |
H7 |
118.458 |
|
N6 |
C3 |
H9 |
118.458 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.