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S1C2
Vibrational Frequencies calculated at TPSSh/cc-pVDZ
Geometric Data calculated at TPSSh/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at TPSSh/cc-pVDZ
| hartrees |
Energy at 0K | -1073.067976 |
Energy at 298.15K | |
HF Energy | -1073.067976 |
Nuclear repulsion energy | 264.536575 |
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/cc-pVDZ
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 |
3107 |
3021 |
3.80 |
94.46 |
0.19 |
0.32 |
2 |
A |
2932 |
2851 |
64.94 |
162.65 |
0.31 |
0.48 |
3 |
A |
1828 |
1777 |
144.64 |
15.54 |
0.48 |
0.65 |
4 |
A |
1376 |
1338 |
14.57 |
4.83 |
0.59 |
0.75 |
5 |
A |
1242 |
1208 |
12.15 |
3.88 |
0.74 |
0.85 |
6 |
A |
1185 |
1153 |
11.44 |
8.69 |
0.73 |
0.84 |
7 |
A |
1017 |
989 |
12.01 |
1.96 |
0.60 |
0.75 |
8 |
A |
919 |
894 |
9.38 |
5.59 |
0.64 |
0.78 |
9 |
A |
783 |
762 |
85.83 |
5.25 |
0.71 |
0.83 |
10 |
A |
634 |
616 |
39.22 |
10.21 |
0.08 |
0.15 |
11 |
A |
602 |
586 |
46.52 |
7.75 |
0.46 |
0.63 |
12 |
A |
331 |
322 |
2.14 |
3.44 |
0.22 |
0.36 |
13 |
A |
265 |
258 |
3.40 |
6.65 |
0.65 |
0.79 |
14 |
A |
212 |
206 |
2.26 |
1.70 |
0.70 |
0.82 |
15 |
A |
90 |
88 |
8.55 |
2.14 |
0.71 |
0.83 |
Unscaled Zero Point Vibrational Energy (zpe) 8262.3 cm
-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 8034.2 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/cc-pVDZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.096 |
-0.019 |
0.531 |
C2 |
-0.683 |
-1.302 |
0.207 |
H3 |
0.241 |
0.085 |
1.615 |
Cl4 |
1.750 |
-0.223 |
-0.173 |
Cl5 |
-0.722 |
1.439 |
-0.059 |
O6 |
-1.758 |
-1.327 |
-0.330 |
H7 |
-0.134 |
-2.219 |
0.531 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5353 | 1.0988 | 1.8089 | 1.7725 | 2.4270 | 2.2123 |
C2 | 1.5353 | | 2.1812 | 2.6881 | 2.7540 | 1.2027 | 1.1167 | H3 | 1.0988 | 2.1812 | | 2.3599 | 2.3579 | 3.1261 | 2.5741 | Cl4 | 1.8089 | 2.6881 | 2.3599 | | 2.9811 | 3.6812 | 2.8333 | Cl5 | 1.7725 | 2.7540 | 2.3579 | 2.9811 | | 2.9659 | 3.7516 | O6 | 2.4270 | 1.2027 | 3.1261 | 3.6812 | 2.9659 | | 2.0435 | H7 | 2.2123 | 1.1167 | 2.5741 | 2.8333 | 3.7516 | 2.0435 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.403 |
|
C1 |
C2 |
H7 |
112.100 |
C2 |
C1 |
H3 |
110.710 |
|
C2 |
C1 |
Cl4 |
106.710 |
C2 |
C1 |
Cl5 |
112.530 |
|
H3 |
C1 |
Cl4 |
105.912 |
H3 |
C1 |
Cl5 |
108.111 |
|
Cl4 |
C1 |
Cl5 |
112.686 |
O6 |
C2 |
H7 |
123.497 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.189 |
|
|
|
2 |
C |
0.245 |
|
|
|
3 |
H |
0.139 |
|
|
|
4 |
Cl |
-0.055 |
|
|
|
5 |
Cl |
-0.019 |
|
|
|
6 |
O |
-0.157 |
|
|
|
7 |
H |
0.037 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.044 |
-0.765 |
1.921 |
2.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.884 |
-0.746 |
0.186 |
y |
-0.746 |
6.823 |
-0.374 |
z |
0.186 |
-0.374 |
4.370 |
<r2> (average value of r
2) Å
2
<r2> |
186.687 |
(<r2>)1/2 |
13.663 |