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S1C2
Vibrational Frequencies calculated at CISD/daug-cc-pVDZ
Geometric Data calculated at CISD/daug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CISD/daug-cc-pVDZ
| | hartrees |
| Energy at 0K | -189.274210 |
| Energy at 298.15K | |
| HF Energy | -188.791078 |
| Nuclear repulsion energy | 70.100599 |
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 CISD/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' |
3957 |
3957 |
86.89 |
|
|
|
| 2 |
A' |
3116 |
3116 |
60.86 |
|
|
|
| 3 |
A' |
1925 |
1925 |
340.46 |
|
|
|
| 4 |
A' |
1463 |
1463 |
1.18 |
|
|
|
| 5 |
A' |
1342 |
1342 |
335.83 |
|
|
|
| 6 |
A' |
1154 |
1154 |
53.59 |
|
|
|
| 7 |
A' |
678 |
678 |
10.26 |
|
|
|
| 8 |
A" |
1079 |
1079 |
0.07 |
|
|
|
| 9 |
A" |
516 |
516 |
88.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7615.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7615.0 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 CISD/daug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.385 |
0.000 |
| O2 |
-0.897 |
-0.623 |
0.000 |
| O3 |
1.177 |
0.194 |
0.000 |
| H4 |
-0.458 |
1.388 |
0.000 |
| H5 |
-1.786 |
-0.267 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3491 | 1.1923 | 1.1031 | 1.9008 |
O2 | 1.3491 | | 2.2290 | 2.0589 | 0.9581 | O3 | 1.1923 | 2.2290 | | 2.0246 | 2.9984 | H4 | 1.1031 | 2.0589 | 2.0246 | | 2.1217 | H5 | 1.9008 | 0.9581 | 2.9984 | 2.1217 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
109.788 |
|
O2 |
C1 |
O3 |
122.460 |
| O2 |
C1 |
H4 |
113.820 |
|
O3 |
C1 |
H4 |
123.720 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability