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S1C2
Vibrational Frequencies calculated at CCSD=FULL/cc-pCVTZ
Geometric Data calculated at CCSD=FULL/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/cc-pCVTZ
| hartrees |
Energy at 0K | -685.947483 |
Energy at 298.15K | |
HF Energy | -684.498550 |
Nuclear repulsion energy | 198.207612 |
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=FULL/cc-pCVTZ
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 |
3765 |
3765 |
104.73 |
|
|
|
2 |
A |
1290 |
1290 |
208.35 |
|
|
|
3 |
A |
1242 |
1242 |
121.82 |
|
|
|
4 |
A |
1101 |
1101 |
60.26 |
|
|
|
5 |
A |
709 |
709 |
216.63 |
|
|
|
6 |
A |
578 |
578 |
29.68 |
|
|
|
7 |
A |
467 |
467 |
12.06 |
|
|
|
8 |
A |
414 |
414 |
14.57 |
|
|
|
9 |
A |
141 |
141 |
84.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4853.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4853.6 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=FULL/cc-pCVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.159 |
0.022 |
-0.337 |
O2 |
1.370 |
-0.477 |
0.061 |
H3 |
1.576 |
0.041 |
0.853 |
O4 |
-0.208 |
1.335 |
0.240 |
O5 |
-1.022 |
-0.910 |
0.308 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.6562 | 2.1032 | 1.4354 | 1.4247 |
O2 | 1.6562 | | 0.9684 | 2.4091 | 2.4433 | H3 | 2.1032 | 0.9684 | | 2.2869 | 2.8195 | O4 | 1.4354 | 2.4091 | 2.2869 | | 2.3889 | O5 | 1.4247 | 2.4433 | 2.8195 | 2.3889 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.333 |
|
O2 |
Cl1 |
O3 |
26.610 |
O2 |
Cl1 |
O4 |
102.151 |
|
O3 |
Cl1 |
O4 |
78.014 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability