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S1C2
Vibrational Frequencies calculated at TPSSh/3-21G
Geometric Data calculated at TPSSh/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at TPSSh/3-21G
| hartrees |
Energy at 0K | -1067.762631 |
Energy at 298.15K | |
HF Energy | -1067.762631 |
Nuclear repulsion energy | 259.023691 |
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 TPSSh/3-21G
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 |
3172 |
3073 |
1.53 |
88.05 |
0.23 |
0.37 |
2 |
A |
2975 |
2882 |
46.09 |
146.28 |
0.32 |
0.49 |
3 |
A |
1717 |
1663 |
72.92 |
15.48 |
0.42 |
0.60 |
4 |
A |
1412 |
1368 |
10.79 |
6.69 |
0.71 |
0.83 |
5 |
A |
1247 |
1208 |
12.54 |
9.60 |
0.66 |
0.80 |
6 |
A |
1172 |
1135 |
14.28 |
13.93 |
0.70 |
0.82 |
7 |
A |
1023 |
991 |
14.47 |
4.29 |
0.70 |
0.82 |
8 |
A |
908 |
880 |
10.47 |
5.98 |
0.54 |
0.70 |
9 |
A |
756 |
732 |
72.05 |
7.11 |
0.71 |
0.83 |
10 |
A |
596 |
577 |
55.57 |
12.28 |
0.21 |
0.34 |
11 |
A |
585 |
566 |
43.63 |
15.36 |
0.25 |
0.40 |
12 |
A |
324 |
314 |
3.49 |
4.29 |
0.26 |
0.41 |
13 |
A |
244 |
236 |
4.00 |
9.11 |
0.60 |
0.75 |
14 |
A |
213 |
207 |
1.64 |
2.59 |
0.73 |
0.84 |
15 |
A |
100 |
97 |
9.57 |
2.47 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 8221.0 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 7964.5 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 TPSSh/3-21G
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.086 |
-0.028 |
0.584 |
C2 |
-0.582 |
-1.353 |
0.229 |
H3 |
0.245 |
0.113 |
1.652 |
Cl4 |
1.810 |
-0.104 |
-0.183 |
Cl5 |
-0.873 |
1.402 |
-0.064 |
O6 |
-1.652 |
-1.462 |
-0.361 |
H7 |
0.026 |
-2.207 |
0.570 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5260 | 1.0893 | 1.8885 | 1.8394 | 2.4434 | 2.1804 |
C2 | 1.5260 | | 2.2043 | 2.7299 | 2.7862 | 1.2266 | 1.1027 | H3 | 1.0893 | 2.2043 | | 2.4214 | 2.4202 | 3.1833 | 2.5693 | Cl4 | 1.8885 | 2.7299 | 2.4214 | | 3.0790 | 3.7231 | 2.8592 | Cl5 | 1.8394 | 2.7862 | 2.4202 | 3.0790 | | 2.9835 | 3.7736 | O6 | 2.4434 | 1.2266 | 3.1833 | 3.7231 | 2.9835 | | 2.0587 | H7 | 2.1804 | 1.1027 | 2.5693 | 2.8592 | 3.7736 | 2.0587 | |
More geometry information
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