All results from a given calculation for CH3OC2H5 (Ethane, methoxy-)
using model chemistry: CCSD(T)=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -194.084941 |
Energy at 298.15K | |
HF Energy | -193.179587 |
Nuclear repulsion energy | 134.231472 |
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 CCSD(T)=FULL/cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.316 |
1.222 |
0.000 |
O2 |
0.004 |
0.716 |
0.000 |
C3 |
0.000 |
-0.695 |
0.000 |
C4 |
-1.433 |
-1.167 |
0.000 |
H5 |
1.252 |
2.306 |
0.000 |
H6 |
1.869 |
0.898 |
0.887 |
H7 |
1.869 |
0.898 |
-0.887 |
H8 |
0.528 |
-1.070 |
-0.883 |
H9 |
0.528 |
-1.070 |
0.883 |
H10 |
-1.475 |
-2.255 |
0.000 |
H11 |
-1.950 |
-0.798 |
0.882 |
H12 |
-1.950 |
-0.798 |
-0.882 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
C1 | | 1.4068 | 2.3255 | 3.6427 | 1.0856 | 1.0942 | 1.0942 | 2.5798 | 2.5798 | 4.4587 | 3.9404 | 3.9404 |
O2 | 1.4068 | | 1.4108 | 2.3688 | 2.0214 | 2.0734 | 2.0734 | 2.0602 | 2.0602 | 3.3183 | 2.6242 | 2.6242 | C3 | 2.3255 | 1.4108 | | 1.5091 | 3.2515 | 2.6113 | 2.6113 | 1.0953 | 1.0953 | 2.1467 | 2.1428 | 2.1428 | C4 | 3.6427 | 2.3688 | 1.5091 | | 4.3901 | 3.9948 | 3.9948 | 2.1533 | 2.1533 | 1.0882 | 1.0872 | 1.0872 | H5 | 1.0856 | 2.0214 | 3.2515 | 4.3901 | | 1.7744 | 1.7744 | 3.5638 | 3.5638 | 5.3137 | 4.5457 | 4.5457 | H6 | 1.0942 | 2.0734 | 2.6113 | 3.9948 | 1.7744 | | 1.7744 | 2.9676 | 2.3817 | 4.6809 | 4.1786 | 4.5378 | H7 | 1.0942 | 2.0734 | 2.6113 | 3.9948 | 1.7744 | 1.7744 | | 2.3817 | 2.9676 | 4.6809 | 4.5378 | 4.1786 | H8 | 2.5798 | 2.0602 | 1.0953 | 2.1533 | 3.5638 | 2.9676 | 2.3817 | | 1.7663 | 2.4892 | 3.0549 | 2.4931 | H9 | 2.5798 | 2.0602 | 1.0953 | 2.1533 | 3.5638 | 2.3817 | 2.9676 | 1.7663 | | 2.4892 | 2.4931 | 3.0549 | H10 | 4.4587 | 3.3183 | 2.1467 | 1.0882 | 5.3137 | 4.6809 | 4.6809 | 2.4892 | 2.4892 | | 1.7683 | 1.7683 | H11 | 3.9404 | 2.6242 | 2.1428 | 1.0872 | 4.5457 | 4.1786 | 4.5378 | 3.0549 | 2.4931 | 1.7683 | | 1.7646 | H12 | 3.9404 | 2.6242 | 2.1428 | 1.0872 | 4.5457 | 4.5378 | 4.1786 | 2.4931 | 3.0549 | 1.7683 | 1.7646 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
111.249 |
|
O2 |
C1 |
H5 |
107.699 |
O2 |
C1 |
H6 |
111.388 |
|
O2 |
C1 |
H7 |
111.388 |
O2 |
C3 |
C4 |
108.392 |
|
O2 |
C3 |
H8 |
109.946 |
O2 |
C3 |
H9 |
109.946 |
|
C3 |
C4 |
H10 |
110.438 |
C3 |
C4 |
H11 |
110.182 |
|
C3 |
C4 |
H12 |
110.182 |
C4 |
C3 |
H8 |
110.541 |
|
C4 |
C3 |
H9 |
110.541 |
H5 |
C1 |
H6 |
108.981 |
|
H5 |
C1 |
H7 |
108.981 |
H6 |
C1 |
H7 |
108.353 |
|
H8 |
C3 |
H9 |
107.477 |
H10 |
C4 |
H11 |
108.748 |
|
H10 |
C4 |
H12 |
108.748 |
H11 |
C4 |
H12 |
108.495 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability