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S1C2
Vibrational Frequencies calculated at MP3=FULL/TZVP
Geometric Data calculated at MP3=FULL/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP3=FULL/TZVP
| hartrees |
Energy at 0K | -997.813099 |
Energy at 298.15K | -997.818023 |
HF Energy | -997.103705 |
Nuclear repulsion energy | 201.946664 |
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 MP3=FULL/TZVP
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 |
3218 |
3004 |
1.75 |
|
|
|
2 |
A |
3159 |
2950 |
23.70 |
|
|
|
3 |
A |
1505 |
1406 |
0.25 |
|
|
|
4 |
A |
1409 |
1315 |
22.76 |
|
|
|
5 |
A |
1270 |
1185 |
1.08 |
|
|
|
6 |
A |
1092 |
1019 |
0.67 |
|
|
|
7 |
A |
993 |
927 |
7.94 |
|
|
|
8 |
A |
697 |
651 |
17.45 |
|
|
|
9 |
A |
273 |
255 |
0.61 |
|
|
|
10 |
A |
123 |
115 |
0.94 |
|
|
|
11 |
B |
3230 |
3015 |
6.58 |
|
|
|
12 |
B |
3150 |
2941 |
3.96 |
|
|
|
13 |
B |
1499 |
1399 |
9.35 |
|
|
|
14 |
B |
1385 |
1293 |
45.70 |
|
|
|
15 |
B |
1203 |
1123 |
1.29 |
|
|
|
16 |
B |
930 |
869 |
13.95 |
|
|
|
17 |
B |
725 |
677 |
19.75 |
|
|
|
18 |
B |
423 |
395 |
7.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13140.7 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 12269.5 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 MP3=FULL/TZVP
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.297 |
0.693 |
0.893 |
C2 |
-0.297 |
-0.693 |
0.893 |
Cl3 |
-0.297 |
1.695 |
-0.470 |
Cl4 |
0.297 |
-1.695 |
-0.470 |
H5 |
0.010 |
1.200 |
1.809 |
H6 |
1.378 |
0.653 |
0.821 |
H7 |
-0.010 |
-1.200 |
1.809 |
H8 |
-1.378 |
-0.653 |
0.821 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5090 | 1.7929 | 2.7500 | 1.0860 | 1.0841 | 2.1261 | 2.1508 |
C2 | 1.5090 | | 2.7500 | 1.7929 | 2.1261 | 2.1508 | 1.0860 | 1.0841 | Cl3 | 1.7929 | 2.7500 | | 3.4422 | 2.3527 | 2.3582 | 3.6960 | 2.8892 | Cl4 | 2.7500 | 1.7929 | 3.4422 | | 3.6960 | 2.8892 | 2.3527 | 2.3582 | H5 | 1.0860 | 2.1261 | 2.3527 | 3.6960 | | 1.7744 | 2.4004 | 2.5177 | H6 | 1.0841 | 2.1508 | 2.3582 | 2.8892 | 1.7744 | | 2.5177 | 3.0503 | H7 | 2.1261 | 1.0860 | 3.6960 | 2.3527 | 2.4004 | 2.5177 | | 1.7744 | H8 | 2.1508 | 1.0841 | 2.8892 | 2.3582 | 2.5177 | 3.0503 | 1.7744 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
112.500 |
|
C1 |
C2 |
H7 |
108.940 |
C1 |
C2 |
H8 |
111.022 |
|
C2 |
C1 |
Cl3 |
112.500 |
C2 |
C1 |
H5 |
108.940 |
|
C2 |
C1 |
H6 |
111.022 |
Cl3 |
C1 |
H5 |
107.038 |
|
Cl3 |
C1 |
H6 |
107.534 |
Cl4 |
C2 |
H7 |
107.038 |
|
Cl4 |
C2 |
H8 |
107.534 |
H5 |
C1 |
H6 |
109.705 |
|
H7 |
C2 |
H8 |
109.705 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability