Vibrational Frequencies calculated at B97D3/TZVP
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' |
3140 |
3095 |
0.19 |
71.03 |
0.25 |
0.40 |
2 |
A' |
1158 |
1142 |
45.58 |
4.27 |
0.63 |
0.77 |
3 |
A' |
653 |
643 |
137.16 |
4.86 |
0.40 |
0.57 |
4 |
A' |
561 |
553 |
66.23 |
9.87 |
0.12 |
0.21 |
5 |
A' |
318 |
313 |
0.15 |
10.57 |
0.25 |
0.40 |
6 |
A' |
210 |
207 |
0.49 |
7.64 |
0.56 |
0.72 |
7 |
A" |
1208 |
1191 |
25.71 |
4.69 |
0.75 |
0.86 |
8 |
A" |
677 |
667 |
197.03 |
2.91 |
0.75 |
0.86 |
9 |
A" |
206 |
203 |
0.02 |
5.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4065.6 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 4007.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.124 |
|
|
|
2 |
H |
0.208 |
|
|
|
3 |
Br |
-0.038 |
|
|
|
4 |
Cl |
-0.023 |
|
|
|
5 |
Cl |
-0.023 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.944 |
0.585 |
0.000 |
1.111 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.360 |
-0.393 |
0.000 |
y |
-0.393 |
-49.463 |
0.000 |
z |
0.000 |
0.000 |
-49.878 |
|
Traceless |
| x | y | z |
x |
2.311 |
-0.393 |
0.000 |
y |
-0.393 |
-0.845 |
0.000 |
z |
0.000 |
0.000 |
-1.466 |
|
Polar |
3z2-r2 | -2.932 |
x2-y2 | 2.104 |
xy | -0.393 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.514 |
2.159 |
0.000 |
y |
2.159 |
8.109 |
0.000 |
z |
0.000 |
0.000 |
8.233 |
<r2> (average value of r
2) Å
2
<r2> |
240.634 |
(<r2>)1/2 |
15.512 |