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S1C2
Vibrational Frequencies calculated at MP3=FULL/daug-cc-pVDZ
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/daug-cc-pVDZ
| hartrees |
Energy at 0K | -189.331732 |
Energy at 298.15K | |
HF Energy | -188.790269 |
Nuclear repulsion energy | 69.826199 |
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 MP3=FULL/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' |
3881 |
3881 |
76.69 |
|
|
|
2 |
A' |
3063 |
3063 |
57.86 |
|
|
|
3 |
A' |
1903 |
1903 |
316.45 |
|
|
|
4 |
A' |
1439 |
1439 |
1.05 |
|
|
|
5 |
A' |
1322 |
1322 |
318.25 |
|
|
|
6 |
A' |
1134 |
1134 |
60.21 |
|
|
|
7 |
A' |
666 |
666 |
10.14 |
|
|
|
8 |
A" |
1047 |
1047 |
0.02 |
|
|
|
9 |
A" |
507 |
507 |
86.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7481.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7481.0 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 MP3=FULL/daug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.387 |
0.000 |
O2 |
-0.900 |
-0.627 |
0.000 |
O3 |
1.181 |
0.195 |
0.000 |
H4 |
-0.459 |
1.395 |
0.000 |
H5 |
-1.791 |
-0.261 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 | | 1.3554 | 1.1965 | 1.1076 | 1.9045 |
O2 | 1.3554 | | 2.2368 | 2.0692 | 0.9630 | O3 | 1.1965 | 2.2368 | | 2.0324 | 3.0064 | H4 | 1.1076 | 2.0692 | 2.0324 | | 2.1254 | H5 | 1.9045 | 0.9630 | 3.0064 | 2.1254 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
109.299 |
|
O2 |
C1 |
O3 |
122.325 |
O2 |
C1 |
H4 |
113.930 |
|
O3 |
C1 |
H4 |
123.745 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability