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S1C2
Vibrational Frequencies calculated at CCSD(T)/daug-cc-pVDZ
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)/daug-cc-pVDZ
| | hartrees |
| Energy at 0K | -189.352577 |
| Energy at 298.15K | |
| HF Energy | -188.788029 |
| Nuclear repulsion energy | 69.240736 |
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)/daug-cc-pVDZ
| 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' |
3776 |
3776 |
|
|
|
|
| 2 |
A' |
3007 |
3007 |
|
|
|
|
| 3 |
A' |
1818 |
1818 |
|
|
|
|
| 4 |
A' |
1400 |
1400 |
|
|
|
|
| 5 |
A' |
1288 |
1288 |
|
|
|
|
| 6 |
A' |
1090 |
1090 |
|
|
|
|
| 7 |
A' |
643 |
643 |
|
|
|
|
| 8 |
A" |
1008 |
1008 |
|
|
|
|
| 9 |
A" |
509 |
509 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7268.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7268.8 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 CCSD(T)/daug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.391 |
0.000 |
| O2 |
-0.908 |
-0.632 |
0.000 |
| O3 |
1.191 |
0.195 |
0.000 |
| H4 |
-0.464 |
1.402 |
0.000 |
| H5 |
-1.801 |
-0.254 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3679 | 1.2075 | 1.1122 | 1.9132 |
O2 | 1.3679 | | 2.2565 | 2.0814 | 0.9697 | O3 | 1.2075 | 2.2565 | | 2.0489 | 3.0261 | H4 | 1.1122 | 2.0814 | 2.0489 | | 2.1279 | H5 | 1.9132 | 0.9697 | 3.0261 | 2.1279 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
108.659 |
|
O2 |
C1 |
O3 |
122.248 |
| O2 |
C1 |
H4 |
113.721 |
|
O3 |
C1 |
H4 |
124.032 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability