Vibrational Frequencies calculated at PBEPBE/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' |
3105 |
3084 |
0.95 |
|
|
|
2 |
A' |
1140 |
1132 |
29.70 |
|
|
|
3 |
A' |
677 |
672 |
125.57 |
|
|
|
4 |
A' |
576 |
572 |
45.26 |
|
|
|
5 |
A' |
318 |
316 |
0.21 |
|
|
|
6 |
A' |
210 |
208 |
0.20 |
|
|
|
7 |
A" |
1182 |
1174 |
15.55 |
|
|
|
8 |
A" |
711 |
706 |
165.35 |
|
|
|
9 |
A" |
204 |
203 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4061.5 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 4033.5 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.066 |
|
|
|
2 |
H |
0.157 |
|
|
|
3 |
Br |
-0.010 |
|
|
|
4 |
Cl |
-0.041 |
|
|
|
5 |
Cl |
-0.041 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.877 |
0.512 |
0.000 |
1.015 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.536 |
-0.353 |
0.000 |
y |
-0.353 |
-49.423 |
0.000 |
z |
0.000 |
0.000 |
-49.753 |
|
Traceless |
| x | y | z |
x |
2.052 |
-0.353 |
0.000 |
y |
-0.353 |
-0.778 |
0.000 |
z |
0.000 |
0.000 |
-1.274 |
|
Polar |
3z2-r2 | -2.548 |
x2-y2 | 1.887 |
xy | -0.353 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.135 |
2.047 |
0.000 |
y |
2.047 |
8.696 |
0.000 |
z |
0.000 |
0.000 |
8.937 |
<r2> (average value of r
2) Å
2
<r2> |
237.120 |
(<r2>)1/2 |
15.399 |