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S1C2
Vibrational Frequencies calculated at CCSD/6-311G*
Geometric Data calculated at CCSD/6-311G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/6-311G*
| | hartrees |
| Energy at 0K | -189.329493 |
| Energy at 298.15K | |
| HF Energy | -188.799709 |
| Nuclear repulsion energy | 70.064059 |
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/6-311G*
| 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' |
3846 |
3667 |
38.72 |
|
|
|
| 2 |
A' |
3007 |
2867 |
88.72 |
|
|
|
| 3 |
A' |
1919 |
1830 |
268.09 |
|
|
|
| 4 |
A' |
1468 |
1400 |
2.52 |
|
|
|
| 5 |
A' |
1339 |
1276 |
342.86 |
|
|
|
| 6 |
A' |
1144 |
1091 |
48.54 |
|
|
|
| 7 |
A' |
675 |
644 |
11.71 |
|
|
|
| 8 |
A" |
1055 |
1005 |
0.76 |
|
|
|
| 9 |
A" |
518 |
494 |
115.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7484.8 cm
-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7136.7 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/6-311G*
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.383 |
0.000 |
| O2 |
-0.896 |
-0.627 |
0.000 |
| O3 |
1.177 |
0.200 |
0.000 |
| H4 |
-0.461 |
1.388 |
0.000 |
| H5 |
-1.788 |
-0.269 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 | | 1.3498 | 1.1912 | 1.1063 | 1.9027 |
O2 | 1.3498 | | 2.2318 | 2.0617 | 0.9610 | O3 | 1.1912 | 2.2318 | | 2.0239 | 3.0016 | H4 | 1.1063 | 2.0617 | 2.0239 | | 2.1228 | H5 | 1.9027 | 0.9610 | 3.0016 | 2.1228 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O2 |
H5 |
109.705 |
|
O2 |
C1 |
O3 |
122.755 |
| O2 |
C1 |
H4 |
113.787 |
|
O3 |
C1 |
H4 |
123.458 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability