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S1C2
Vibrational Frequencies calculated at CCSD/cc-pCVTZ
Geometric Data calculated at CCSD/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD/cc-pCVTZ
| hartrees |
Energy at 0K | -685.452395 |
Energy at 298.15K | |
HF Energy | -684.498032 |
Nuclear repulsion energy | 197.889093 |
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/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 |
3760 |
3760 |
103.29 |
|
|
|
2 |
A |
1287 |
1287 |
200.34 |
|
|
|
3 |
A |
1240 |
1240 |
126.09 |
|
|
|
4 |
A |
1097 |
1097 |
61.12 |
|
|
|
5 |
A |
706 |
706 |
214.04 |
|
|
|
6 |
A |
576 |
576 |
29.44 |
|
|
|
7 |
A |
465 |
465 |
11.90 |
|
|
|
8 |
A |
411 |
411 |
14.21 |
|
|
|
9 |
A |
141 |
141 |
84.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4840.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4840.5 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/cc-pCVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.159 |
0.022 |
-0.337 |
O2 |
1.372 |
-0.479 |
0.061 |
H3 |
1.578 |
0.043 |
0.851 |
O4 |
-0.206 |
1.337 |
0.240 |
O5 |
-1.025 |
-0.910 |
0.309 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
H3 |
O4 |
O5 |
Cl1 | | 1.6594 | 2.1050 | 1.4376 | 1.4268 |
O2 | 1.6594 | | 0.9691 | 2.4132 | 2.4474 | H3 | 2.1050 | 0.9691 | | 2.2877 | 2.8245 | O4 | 1.4376 | 2.4132 | 2.2877 | | 2.3928 | O5 | 1.4268 | 2.4474 | 2.8245 | 2.3928 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
H5 |
34.328 |
|
O2 |
Cl1 |
O3 |
26.622 |
O2 |
Cl1 |
O4 |
102.136 |
|
O3 |
Cl1 |
O4 |
77.942 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability