Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
2928 |
2878 |
35.44 |
|
|
|
2 |
A' |
1786 |
1756 |
179.44 |
|
|
|
3 |
A' |
1354 |
1331 |
9.11 |
|
|
|
4 |
A' |
978 |
961 |
36.92 |
|
|
|
5 |
A' |
779 |
766 |
102.35 |
|
|
|
6 |
A' |
592 |
581 |
95.33 |
|
|
|
7 |
A' |
413 |
406 |
7.89 |
|
|
|
8 |
A' |
310 |
305 |
3.83 |
|
|
|
9 |
A' |
262 |
257 |
0.66 |
|
|
|
10 |
A' |
191 |
188 |
3.04 |
|
|
|
11 |
A" |
973 |
957 |
23.87 |
|
|
|
12 |
A" |
632 |
621 |
172.51 |
|
|
|
13 |
A" |
313 |
307 |
6.55 |
|
|
|
14 |
A" |
240 |
235 |
0.47 |
|
|
|
15 |
A" |
76 |
74 |
6.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5913.1 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 5811.4 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.223 |
|
|
|
2 |
C |
0.055 |
|
|
|
3 |
O |
-0.262 |
|
|
|
4 |
Cl |
0.125 |
|
|
|
5 |
Cl |
0.068 |
|
|
|
6 |
Cl |
0.068 |
|
|
|
7 |
H |
0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.071 |
1.028 |
0.000 |
1.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-51.556 |
-0.419 |
0.000 |
y |
-0.419 |
-60.439 |
0.000 |
z |
0.000 |
0.000 |
-53.772 |
|
Traceless |
| x | y | z |
x |
5.549 |
-0.419 |
0.000 |
y |
-0.419 |
-7.775 |
0.000 |
z |
0.000 |
0.000 |
2.226 |
|
Polar |
3z2-r2 | 4.452 |
x2-y2 | 8.883 |
xy | -0.419 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.801 |
0.800 |
0.000 |
y |
0.800 |
10.176 |
0.000 |
z |
0.000 |
0.000 |
9.689 |
<r2> (average value of r
2) Å
2
<r2> |
266.925 |
(<r2>)1/2 |
16.338 |