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S1C2
Vibrational Frequencies calculated at QCISD(T)/daug-cc-pVTZ
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -189.513791 |
| Energy at 298.15K | |
| HF Energy | -188.836277 |
| Nuclear repulsion energy | 69.795523 |
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 QCISD(T)/daug-cc-pVTZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3800 |
3800 |
|
|
|
|
| 2 |
A' |
3001 |
3001 |
|
|
|
|
| 3 |
A' |
1835 |
1835 |
|
|
|
|
| 4 |
A' |
1408 |
1408 |
|
|
|
|
| 5 |
A' |
1284 |
1284 |
|
|
|
|
| 6 |
A' |
1108 |
1108 |
|
|
|
|
| 7 |
A' |
654 |
654 |
|
|
|
|
| 8 |
A" |
1023 |
1023 |
|
|
|
|
| 9 |
A" |
517 |
517 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7314.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7314.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.387 |
0.000 |
| O2 |
-0.901 |
-0.626 |
0.000 |
| O3 |
1.182 |
0.194 |
0.000 |
| H4 |
-0.459 |
1.388 |
0.000 |
| H5 |
-1.791 |
-0.253 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3560 | 1.1980 | 1.1014 | 1.9022 |
O2 | 1.3560 | | 2.2387 | 2.0622 | 0.9654 | O3 | 1.1980 | 2.2387 | | 2.0303 | 3.0068 | H4 | 1.1014 | 2.0622 | 2.0303 | | 2.1135 | H5 | 1.9022 | 0.9654 | 3.0068 | 2.1135 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
108.890 |
|
O2 |
C1 |
O3 |
122.334 |
| O2 |
C1 |
H4 |
113.708 |
|
O3 |
C1 |
H4 |
123.958 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability