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S1C2
Vibrational Frequencies calculated at MP4/daug-cc-pVDZ
Geometric Data calculated at MP4/daug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP4/daug-cc-pVDZ
| | hartrees |
| Energy at 0K | -189.357269 |
| Energy at 298.15K | |
| HF Energy | -188.786983 |
| Nuclear repulsion energy | 69.029224 |
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 MP4/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' |
3755 |
3755 |
|
|
|
|
| 2 |
A' |
2996 |
2996 |
|
|
|
|
| 3 |
A' |
1773 |
1773 |
|
|
|
|
| 4 |
A' |
1385 |
1385 |
|
|
|
|
| 5 |
A' |
1270 |
1270 |
|
|
|
|
| 6 |
A' |
1073 |
1073 |
|
|
|
|
| 7 |
A' |
632 |
632 |
|
|
|
|
| 8 |
A" |
996 |
996 |
|
|
|
|
| 9 |
A" |
518 |
518 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7199.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7199.1 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 MP4/daug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.392 |
0.000 |
| O2 |
-0.912 |
-0.632 |
0.000 |
| O3 |
1.196 |
0.193 |
0.000 |
| H4 |
-0.467 |
1.403 |
0.000 |
| H5 |
-1.805 |
-0.249 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3715 | 1.2127 | 1.1133 | 1.9153 |
O2 | 1.3715 | | 2.2640 | 2.0830 | 0.9712 | O3 | 1.2127 | 2.2640 | | 2.0566 | 3.0333 | H4 | 1.1133 | 2.0830 | 2.0566 | | 2.1259 | H5 | 1.9153 | 0.9712 | 3.0333 | 2.1259 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
108.477 |
|
O2 |
C1 |
O3 |
122.228 |
| O2 |
C1 |
H4 |
113.518 |
|
O3 |
C1 |
H4 |
124.254 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability