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S1C2
Vibrational Frequencies calculated at CCSD(T)/cc-pVDZ
Geometric Data calculated at CCSD(T)/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD(T)/cc-pVDZ
| | hartrees |
| Energy at 0K | -189.300636 |
| Energy at 298.15K | |
| HF Energy | -188.770640 |
| Nuclear repulsion energy | 69.535253 |
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)/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' |
3815 |
3734 |
|
|
|
|
| 2 |
A' |
2979 |
2916 |
|
|
|
|
| 3 |
A' |
1883 |
1843 |
|
|
|
|
| 4 |
A' |
1426 |
1396 |
|
|
|
|
| 5 |
A' |
1314 |
1286 |
|
|
|
|
| 6 |
A' |
1128 |
1104 |
|
|
|
|
| 7 |
A' |
655 |
641 |
|
|
|
|
| 8 |
A" |
1033 |
1011 |
|
|
|
|
| 9 |
A" |
511 |
500 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7372.2 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7215.9 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)/cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.384 |
0.000 |
| O2 |
-0.905 |
-0.629 |
0.000 |
| O3 |
1.187 |
0.194 |
0.000 |
| H4 |
-0.471 |
1.399 |
0.000 |
| H5 |
-1.788 |
-0.229 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3585 | 1.2025 | 1.1187 | 1.8908 |
O2 | 1.3585 | | 2.2485 | 2.0735 | 0.9695 | O3 | 1.2025 | 2.2485 | | 2.0499 | 3.0059 | H4 | 1.1187 | 2.0735 | 2.0499 | | 2.0943 | H5 | 1.8908 | 0.9695 | 3.0059 | 2.0943 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
107.444 |
|
O2 |
C1 |
O3 |
122.685 |
| O2 |
C1 |
H4 |
113.311 |
|
O3 |
C1 |
H4 |
124.004 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability