Vibrational Frequencies calculated at ROHF/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' |
3357 |
3024 |
0.94 |
57.59 |
0.21 |
0.35 |
2 |
A' |
1325 |
1193 |
45.68 |
5.54 |
0.57 |
0.73 |
3 |
A' |
811 |
731 |
123.86 |
10.30 |
0.74 |
0.85 |
4 |
A' |
656 |
591 |
12.99 |
14.95 |
0.06 |
0.11 |
5 |
A' |
356 |
321 |
0.28 |
7.25 |
0.18 |
0.31 |
6 |
A' |
240 |
217 |
0.10 |
4.17 |
0.55 |
0.71 |
7 |
A" |
1362 |
1227 |
25.25 |
3.27 |
0.75 |
0.86 |
8 |
A" |
858 |
773 |
133.77 |
7.55 |
0.75 |
0.86 |
9 |
A" |
233 |
210 |
0.05 |
2.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4598.5 cm
-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 4143.3 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 ROHF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.065 |
|
|
|
2 |
H |
0.169 |
|
|
|
3 |
Br |
-0.049 |
|
|
|
4 |
Cl |
-0.093 |
|
|
|
5 |
Cl |
-0.093 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.955 |
0.683 |
0.000 |
1.174 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.791 |
-0.560 |
0.000 |
y |
-0.560 |
-50.050 |
0.000 |
z |
0.000 |
0.000 |
-50.551 |
|
Traceless |
| x | y | z |
x |
2.510 |
-0.560 |
0.000 |
y |
-0.560 |
-0.879 |
0.000 |
z |
0.000 |
0.000 |
-1.631 |
|
Polar |
3z2-r2 | -3.261 |
x2-y2 | 2.259 |
xy | -0.560 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
232.325 |
(<r2>)1/2 |
15.242 |