Vibrational Frequencies calculated at B97D3/aug-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' |
3432 |
3432 |
57.60 |
|
|
|
2 |
A' |
3086 |
3086 |
0.47 |
|
|
|
3 |
A' |
2172 |
2172 |
17.52 |
|
|
|
4 |
A' |
1210 |
1210 |
37.14 |
|
|
|
5 |
A' |
989 |
989 |
59.57 |
|
|
|
6 |
A' |
663 |
663 |
46.79 |
|
|
|
7 |
A' |
579 |
579 |
24.53 |
|
|
|
8 |
A' |
428 |
428 |
9.51 |
|
|
|
9 |
A' |
254 |
254 |
0.21 |
|
|
|
10 |
A' |
181 |
181 |
2.19 |
|
|
|
11 |
A" |
1155 |
1155 |
16.08 |
|
|
|
12 |
A" |
655 |
655 |
222.44 |
|
|
|
13 |
A" |
586 |
586 |
0.51 |
|
|
|
14 |
A" |
415 |
415 |
3.66 |
|
|
|
15 |
A" |
135 |
135 |
1.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7969.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7969.3 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.750 |
|
|
|
2 |
C |
0.323 |
|
|
|
3 |
C |
-0.492 |
|
|
|
4 |
Cl |
0.018 |
|
|
|
5 |
Cl |
0.018 |
|
|
|
6 |
H |
-0.603 |
|
|
|
7 |
H |
-0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.356 |
1.917 |
0.000 |
1.950 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.517 |
-2.836 |
0.000 |
y |
-2.836 |
-39.668 |
0.000 |
z |
0.000 |
0.000 |
-44.922 |
|
Traceless |
| x | y | z |
x |
3.777 |
-2.836 |
0.000 |
y |
-2.836 |
2.052 |
0.000 |
z |
0.000 |
0.000 |
-5.829 |
|
Polar |
3z2-r2 | -11.658 |
x2-y2 | 1.150 |
xy | -2.836 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.513 |
-2.688 |
0.000 |
y |
-2.688 |
10.497 |
0.000 |
z |
0.000 |
0.000 |
10.327 |
<r2> (average value of r
2) Å
2
<r2> |
195.496 |
(<r2>)1/2 |
13.982 |