All results from a given calculation for C3H6O3 (1,3,5-Trioxane)
using model chemistry: MP3=FULL/aug-cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A1 |
Energy calculated at MP3=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -342.761989 |
Energy at 298.15K | |
HF Energy | -341.702707 |
Nuclear repulsion energy | 269.922565 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVDZ
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
1.331 |
0.183 |
C2 |
-1.152 |
-0.665 |
0.183 |
C3 |
1.152 |
-0.665 |
0.183 |
O4 |
-1.166 |
0.673 |
-0.269 |
O5 |
1.166 |
0.673 |
-0.269 |
O6 |
0.000 |
-1.347 |
-0.269 |
H7 |
0.000 |
2.339 |
-0.241 |
H8 |
0.000 |
1.365 |
1.292 |
H9 |
-2.026 |
-1.170 |
-0.241 |
H10 |
-1.182 |
-0.682 |
1.292 |
H11 |
2.026 |
-1.170 |
-0.241 |
H12 |
1.182 |
-0.682 |
1.292 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 2.3046 | 2.3046 | 1.4128 | 1.4128 | 2.7151 | 1.0943 | 1.1098 | 3.2458 | 2.5844 | 3.2458 | 2.5844 |
C2 | 2.3046 | | 2.3046 | 1.4128 | 2.7151 | 1.4128 | 3.2458 | 2.5844 | 1.0943 | 1.1098 | 3.2458 | 2.5844 | C3 | 2.3046 | 2.3046 | | 2.7151 | 1.4128 | 1.4128 | 3.2458 | 2.5844 | 3.2458 | 2.5844 | 1.0943 | 1.1098 | O4 | 1.4128 | 1.4128 | 2.7151 | | 2.3325 | 2.3325 | 2.0337 | 2.0675 | 2.0337 | 2.0675 | 3.6860 | 3.1286 | O5 | 1.4128 | 2.7151 | 1.4128 | 2.3325 | | 2.3325 | 2.0337 | 2.0675 | 3.6860 | 3.1286 | 2.0337 | 2.0675 | O6 | 2.7151 | 1.4128 | 1.4128 | 2.3325 | 2.3325 | | 3.6860 | 3.1286 | 2.0337 | 2.0675 | 2.0337 | 2.0675 | H7 | 1.0943 | 3.2458 | 3.2458 | 2.0337 | 2.0337 | 3.6860 | | 1.8172 | 4.0517 | 3.5888 | 4.0517 | 3.5888 | H8 | 1.1098 | 2.5844 | 2.5844 | 2.0675 | 2.0675 | 3.1286 | 1.8172 | | 3.5888 | 2.3637 | 3.5888 | 2.3637 | H9 | 3.2458 | 1.0943 | 3.2458 | 2.0337 | 3.6860 | 2.0337 | 4.0517 | 3.5888 | | 1.8172 | 4.0517 | 3.5888 | H10 | 2.5844 | 1.1098 | 2.5844 | 2.0675 | 3.1286 | 2.0675 | 3.5888 | 2.3637 | 1.8172 | | 3.5888 | 2.3637 | H11 | 3.2458 | 3.2458 | 1.0943 | 3.6860 | 2.0337 | 2.0337 | 4.0517 | 3.5888 | 4.0517 | 3.5888 | | 1.8172 | H12 | 2.5844 | 2.5844 | 1.1098 | 3.1286 | 2.0675 | 2.0675 | 3.5888 | 2.3637 | 3.5888 | 2.3637 | 1.8172 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O4 |
C2 |
109.295 |
|
C1 |
O5 |
C3 |
109.295 |
C2 |
O6 |
C3 |
109.295 |
|
O4 |
C1 |
O5 |
111.274 |
O4 |
C1 |
H7 |
107.745 |
|
O4 |
C1 |
H8 |
109.500 |
O4 |
C2 |
O6 |
111.274 |
|
O4 |
C2 |
H9 |
107.745 |
O4 |
C2 |
H10 |
109.500 |
|
O5 |
C1 |
H7 |
107.745 |
O5 |
C1 |
H8 |
109.500 |
|
O5 |
C3 |
O6 |
111.274 |
O5 |
C3 |
H11 |
107.745 |
|
O5 |
C3 |
H12 |
109.500 |
O6 |
C2 |
H9 |
107.745 |
|
O6 |
C2 |
H10 |
109.500 |
O6 |
C3 |
H11 |
107.745 |
|
O6 |
C3 |
H12 |
109.500 |
H7 |
C1 |
H8 |
111.062 |
|
H9 |
C2 |
H10 |
111.062 |
H11 |
C3 |
H12 |
111.062 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability