Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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' |
3119 |
3078 |
1.50 |
59.21 |
0.20 |
0.33 |
2 |
A' |
1157 |
1142 |
31.89 |
3.55 |
0.42 |
0.59 |
3 |
A' |
664 |
655 |
112.51 |
4.53 |
0.45 |
0.62 |
4 |
A' |
564 |
556 |
57.49 |
14.69 |
0.09 |
0.16 |
5 |
A' |
322 |
318 |
0.13 |
8.48 |
0.12 |
0.22 |
6 |
A' |
213 |
210 |
0.59 |
5.08 |
0.41 |
0.58 |
7 |
A" |
1206 |
1191 |
17.59 |
2.06 |
0.75 |
0.86 |
8 |
A" |
693 |
684 |
166.77 |
1.88 |
0.75 |
0.86 |
9 |
A" |
208 |
205 |
0.02 |
2.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4072.5 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 4019.5 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.058 |
|
|
|
2 |
H |
0.224 |
|
|
|
3 |
Br |
0.011 |
|
|
|
4 |
Cl |
-0.147 |
|
|
|
5 |
Cl |
-0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.882 |
0.438 |
0.000 |
0.985 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.615 |
-0.395 |
0.000 |
y |
-0.395 |
-49.496 |
0.000 |
z |
0.000 |
0.000 |
-49.686 |
|
Traceless |
| x | y | z |
x |
1.976 |
-0.395 |
0.000 |
y |
-0.395 |
-0.845 |
0.000 |
z |
0.000 |
0.000 |
-1.130 |
|
Polar |
3z2-r2 | -2.261 |
x2-y2 | 1.881 |
xy | -0.395 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.769 |
1.908 |
0.000 |
y |
1.908 |
10.272 |
0.000 |
z |
0.000 |
0.000 |
10.375 |
<r2> (average value of r
2) Å
2
<r2> |
237.748 |
(<r2>)1/2 |
15.419 |