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S1C2
Vibrational Frequencies calculated at MP2/cc-pVQZ
Geometric Data calculated at MP2/cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/cc-pVQZ
| | hartrees |
| Energy at 0K | -154.122618 |
| Energy at 298.15K | |
| HF Energy | -153.520497 |
| Nuclear repulsion energy | 75.316622 |
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 MP2/cc-pVQZ
Geometric Data calculated at MP2/cc-pVQZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
-1.100 |
-0.380 |
-0.057 |
| C2 |
-0.009 |
0.525 |
0.035 |
| C3 |
1.240 |
-0.255 |
-0.018 |
| H4 |
-1.902 |
0.120 |
0.104 |
| H5 |
-0.064 |
1.094 |
0.972 |
| H6 |
-0.032 |
1.255 |
-0.780 |
| H7 |
2.175 |
0.235 |
-0.218 |
| H8 |
1.230 |
-1.289 |
0.276 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| O1 | | 1.4205 | 2.3432 | 0.9586 | 2.0746 | 2.0821 | 3.3358 | 2.5233 |
C2 | 1.4205 | | 1.4735 | 1.9373 | 1.0979 | 1.0940 | 2.2174 | 2.2105 | C3 | 2.3432 | 1.4735 | | 3.1663 | 2.1217 | 2.1170 | 1.0748 | 1.0748 | H4 | 0.9586 | 1.9373 | 3.1663 | | 2.2538 | 2.3593 | 4.0912 | 3.4388 | H5 | 2.0746 | 1.0979 | 2.1217 | 2.2538 | | 1.7595 | 2.6772 | 2.8004 | H6 | 2.0821 | 1.0940 | 2.1170 | 2.3593 | 1.7595 | | 2.4959 | 3.0305 | H7 | 3.3358 | 2.2174 | 1.0748 | 4.0912 | 2.6772 | 2.4959 | | 1.8600 | H8 | 2.5233 | 2.2105 | 1.0748 | 3.4388 | 2.8004 | 3.0305 | 1.8600 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
C2 |
C3 |
108.115 |
|
O1 |
C2 |
H5 |
110.277 |
| O1 |
C2 |
H6 |
111.136 |
|
C2 |
O1 |
H4 |
107.442 |
| C2 |
C3 |
H7 |
120.141 |
|
C2 |
C3 |
H8 |
119.507 |
| C3 |
C2 |
H5 |
110.340 |
|
C3 |
C2 |
H6 |
110.209 |
| H5 |
C2 |
H6 |
106.778 |
|
H7 |
C3 |
H8 |
119.834 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability