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S1C2
Vibrational Frequencies calculated at CCD/6-311G**
Geometric Data calculated at CCD/6-311G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at CCD/6-311G**
| hartrees |
Energy at 0K | -997.718981 |
Energy at 298.15K | -997.723924 |
HF Energy | -997.098270 |
Nuclear repulsion energy | 202.482171 |
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 CCD/6-311G**
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 |
3178 |
3036 |
2.24 |
|
|
|
2 |
A |
3123 |
2983 |
27.37 |
|
|
|
3 |
A |
1498 |
1431 |
0.02 |
|
|
|
4 |
A |
1406 |
1343 |
21.83 |
|
|
|
5 |
A |
1275 |
1218 |
1.73 |
|
|
|
6 |
A |
1092 |
1043 |
0.33 |
|
|
|
7 |
A |
998 |
954 |
9.64 |
|
|
|
8 |
A |
709 |
677 |
16.23 |
|
|
|
9 |
A |
272 |
260 |
0.63 |
|
|
|
10 |
A |
127 |
121 |
0.76 |
|
|
|
11 |
B |
3190 |
3047 |
8.78 |
|
|
|
12 |
B |
3115 |
2975 |
4.83 |
|
|
|
13 |
B |
1491 |
1424 |
7.83 |
|
|
|
14 |
B |
1384 |
1322 |
39.90 |
|
|
|
15 |
B |
1211 |
1157 |
2.79 |
|
|
|
16 |
B |
934 |
893 |
17.37 |
|
|
|
17 |
B |
737 |
704 |
19.58 |
|
|
|
18 |
B |
425 |
406 |
5.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13083.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 12495.5 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 CCD/6-311G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.296 |
0.699 |
0.891 |
C2 |
-0.296 |
-0.699 |
0.891 |
Cl3 |
-0.296 |
1.685 |
-0.470 |
Cl4 |
0.296 |
-1.685 |
-0.470 |
H5 |
0.005 |
1.206 |
1.813 |
H6 |
1.384 |
0.659 |
0.826 |
H7 |
-0.005 |
-1.206 |
1.813 |
H8 |
-1.384 |
-0.659 |
0.826 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
Cl3 |
Cl4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5177 | 1.7820 | 2.7448 | 1.0925 | 1.0905 | 2.1379 | 2.1609 |
C2 | 1.5177 | | 2.7448 | 1.7820 | 2.1379 | 2.1609 | 1.0925 | 1.0905 | Cl3 | 1.7820 | 2.7448 | | 3.4219 | 2.3519 | 2.3567 | 3.6957 | 2.8904 | Cl4 | 2.7448 | 1.7820 | 3.4219 | | 3.6957 | 2.8904 | 2.3519 | 2.3567 | H5 | 1.0925 | 2.1379 | 2.3519 | 3.6957 | | 1.7828 | 2.4129 | 2.5263 | H6 | 1.0905 | 2.1609 | 2.3567 | 2.8904 | 1.7828 | | 2.5263 | 3.0654 | H7 | 2.1379 | 1.0925 | 3.6957 | 2.3519 | 2.4129 | 2.5263 | | 1.7828 | H8 | 2.1609 | 1.0905 | 2.8904 | 2.3567 | 2.5263 | 3.0654 | 1.7828 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
Cl4 |
112.329 |
|
C1 |
C2 |
H7 |
108.888 |
C1 |
C2 |
H8 |
110.827 |
|
C2 |
C1 |
Cl3 |
112.329 |
C2 |
C1 |
H5 |
108.888 |
|
C2 |
C1 |
H6 |
110.827 |
Cl3 |
C1 |
H5 |
107.374 |
|
Cl3 |
C1 |
H6 |
107.826 |
Cl4 |
C2 |
H7 |
107.374 |
|
Cl4 |
C2 |
H8 |
107.826 |
H5 |
C1 |
H6 |
109.510 |
|
H7 |
C2 |
H8 |
109.510 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability