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' |
3359 |
3027 |
2.23 |
|
|
|
2 |
A' |
1341 |
1208 |
28.55 |
|
|
|
3 |
A' |
835 |
752 |
113.05 |
|
|
|
4 |
A' |
614 |
553 |
5.32 |
|
|
|
5 |
A' |
303 |
273 |
0.10 |
|
|
|
6 |
A' |
182 |
164 |
0.02 |
|
|
|
7 |
A" |
1300 |
1171 |
49.97 |
|
|
|
8 |
A" |
754 |
679 |
104.22 |
|
|
|
9 |
A" |
218 |
196 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4451.8 cm
-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 4011.0 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 |
0.013 |
|
|
|
2 |
H |
0.168 |
|
|
|
3 |
Cl |
-0.089 |
|
|
|
4 |
Br |
-0.046 |
|
|
|
5 |
Br |
-0.046 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.980 |
0.519 |
0.000 |
1.109 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-55.083 |
-1.330 |
0.000 |
y |
-1.330 |
-54.965 |
0.000 |
z |
0.000 |
0.000 |
-55.427 |
|
Traceless |
| x | y | z |
x |
0.113 |
-1.330 |
0.000 |
y |
-1.330 |
0.290 |
0.000 |
z |
0.000 |
0.000 |
-0.403 |
|
Polar |
3z2-r2 | -0.807 |
x2-y2 | -0.118 |
xy | -1.330 |
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> |
0.000 |
(<r2>)1/2 |
0.000 |