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S1C2
Vibrational Frequencies calculated at TPSSh/aug-cc-pVTZ
Geometric Data calculated at TPSSh/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at TPSSh/aug-cc-pVTZ
| hartrees |
Energy at 0K | -1073.148941 |
Energy at 298.15K | |
HF Energy | -1073.148941 |
Nuclear repulsion energy | 265.664750 |
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/aug-cc-pVTZ
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 |
3104 |
2996 |
4.52 |
83.16 |
0.15 |
0.26 |
2 |
A |
2931 |
2829 |
50.47 |
146.36 |
0.29 |
0.45 |
3 |
A |
1810 |
1747 |
149.87 |
22.41 |
0.39 |
0.56 |
4 |
A |
1389 |
1341 |
13.05 |
2.89 |
0.37 |
0.54 |
5 |
A |
1254 |
1210 |
10.32 |
2.31 |
0.74 |
0.85 |
6 |
A |
1199 |
1157 |
9.85 |
4.73 |
0.66 |
0.80 |
7 |
A |
1017 |
981 |
14.65 |
1.90 |
0.37 |
0.54 |
8 |
A |
920 |
888 |
10.03 |
2.99 |
0.54 |
0.70 |
9 |
A |
778 |
751 |
74.65 |
5.19 |
0.69 |
0.82 |
10 |
A |
633 |
611 |
34.57 |
14.81 |
0.06 |
0.12 |
11 |
A |
605 |
584 |
44.97 |
6.92 |
0.43 |
0.60 |
12 |
A |
327 |
316 |
2.33 |
3.56 |
0.11 |
0.20 |
13 |
A |
263 |
253 |
3.86 |
3.62 |
0.61 |
0.76 |
14 |
A |
207 |
200 |
2.53 |
1.10 |
0.64 |
0.78 |
15 |
A |
85 |
82 |
9.40 |
1.32 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 8260.7 cm
-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 7973.2 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/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.092 |
-0.009 |
0.531 |
C2 |
-0.672 |
-1.298 |
0.218 |
H3 |
0.237 |
0.097 |
1.604 |
Cl4 |
1.736 |
-0.221 |
-0.173 |
Cl5 |
-0.722 |
1.439 |
-0.060 |
O6 |
-1.733 |
-1.344 |
-0.336 |
H7 |
-0.131 |
-2.201 |
0.558 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
Cl4 |
Cl5 |
O6 |
H7 |
C1 | | 1.5301 | 1.0882 | 1.8014 | 1.7629 | 2.4214 | 2.2028 |
C2 | 1.5301 | | 2.1663 | 2.6665 | 2.7509 | 1.1978 | 1.1063 | H3 | 1.0882 | 2.1663 | | 2.3471 | 2.3430 | 3.1179 | 2.5511 | Cl4 | 1.8014 | 2.6665 | 2.3471 | | 2.9677 | 3.6499 | 2.8179 | Cl5 | 1.7629 | 2.7509 | 2.3430 | 2.9677 | | 2.9738 | 3.7385 | O6 | 2.4214 | 1.1978 | 3.1179 | 3.6499 | 2.9738 | | 2.0248 | H7 | 2.2028 | 1.1063 | 2.5511 | 2.8179 | 3.7385 | 2.0248 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O6 |
124.712 |
|
C1 |
C2 |
H7 |
112.351 |
C2 |
C1 |
H3 |
110.527 |
|
C2 |
C1 |
Cl4 |
106.052 |
C2 |
C1 |
Cl5 |
113.124 |
|
H3 |
C1 |
Cl4 |
105.988 |
H3 |
C1 |
Cl5 |
108.191 |
|
Cl4 |
C1 |
Cl5 |
112.735 |
O6 |
C2 |
H7 |
122.937 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.325 |
|
|
|
2 |
C |
0.251 |
|
|
|
3 |
H |
0.148 |
|
|
|
4 |
Cl |
-0.284 |
|
|
|
5 |
Cl |
-0.255 |
|
|
|
6 |
O |
-0.528 |
|
|
|
7 |
H |
0.342 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.276 |
-0.627 |
1.991 |
2.447 |
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 |
9.990 |
-0.484 |
0.234 |
y |
-0.484 |
8.972 |
-0.221 |
z |
0.234 |
-0.221 |
6.713 |
<r2> (average value of r
2) Å
2
<r2> |
185.669 |
(<r2>)1/2 |
13.626 |