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S1C2
Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -1071.701620 |
Energy at 298.15K | |
HF Energy | -1070.723360 |
Nuclear repulsion energy | 267.730002 |
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/6-31G(2df,p)
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 |
3175 |
2989 |
3.71 |
|
|
|
2 |
A |
3026 |
2850 |
40.26 |
|
|
|
3 |
A |
1879 |
1769 |
103.99 |
|
|
|
4 |
A |
1433 |
1349 |
14.61 |
|
|
|
5 |
A |
1312 |
1235 |
10.66 |
|
|
|
6 |
A |
1262 |
1188 |
14.06 |
|
|
|
7 |
A |
1069 |
1006 |
12.71 |
|
|
|
8 |
A |
971 |
915 |
5.60 |
|
|
|
9 |
A |
868 |
818 |
69.58 |
|
|
|
10 |
A |
674 |
634 |
27.47 |
|
|
|
11 |
A |
643 |
605 |
29.71 |
|
|
|
12 |
A |
357 |
336 |
1.15 |
|
|
|
13 |
A |
284 |
267 |
3.45 |
|
|
|
14 |
A |
227 |
214 |
2.90 |
|
|
|
15 |
A |
96 |
90 |
9.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8637.6 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 8133.1 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/6-31G(2df,p)
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.102 |
-0.022 |
0.522 |
C2 |
-0.711 |
-1.272 |
0.201 |
H3 |
0.230 |
0.059 |
1.599 |
Cl4 |
1.720 |
-0.260 |
-0.171 |
Cl5 |
-0.668 |
1.439 |
-0.057 |
O6 |
-1.783 |
-1.268 |
-0.324 |
H7 |
-0.199 |
-2.196 |
0.518 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5255 | 1.0873 | 1.7759 | 1.7503 | 2.4125 | 2.1952 |
C2 | 1.5255 | | 2.1477 | 2.6592 | 2.7241 | 1.1935 | 1.1028 | H3 | 1.0873 | 2.1477 | | 2.3348 | 2.3351 | 3.0838 | 2.5380 | Cl4 | 1.7759 | 2.6592 | 2.3348 | | 2.9329 | 3.6478 | 2.8116 | Cl5 | 1.7503 | 2.7241 | 2.3351 | 2.9329 | | 2.9398 | 3.7105 | O6 | 2.4125 | 1.1935 | 3.0838 | 3.6478 | 2.9398 | | 2.0194 | H7 | 2.1952 | 1.1028 | 2.5380 | 2.8116 | 3.7105 | 2.0194 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.615 |
|
C1 |
C2 |
H7 |
112.277 |
C2 |
C1 |
H3 |
109.421 |
|
C2 |
C1 |
Cl4 |
107.065 |
C2 |
C1 |
Cl5 |
112.345 |
|
H3 |
C1 |
Cl4 |
106.785 |
H3 |
C1 |
Cl5 |
108.494 |
|
Cl4 |
C1 |
Cl5 |
112.556 |
O6 |
C2 |
H7 |
123.106 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability