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' |
3223 |
2904 |
20.77 |
|
|
|
2 |
A' |
2017 |
1817 |
558.55 |
|
|
|
3 |
A' |
1428 |
1287 |
106.87 |
|
|
|
4 |
A' |
705 |
635 |
201.99 |
|
|
|
5 |
A' |
401 |
362 |
7.91 |
|
|
|
6 |
A" |
1032 |
930 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4403.1 cm
-1
Scaled (by 0.901) Zero Point Vibrational Energy (zpe) 3967.2 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 |
0.261 |
|
|
|
2 |
O |
-0.239 |
|
|
|
3 |
H |
0.123 |
|
|
|
4 |
Br |
-0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.049 |
0.073 |
0.000 |
2.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.646 |
-3.895 |
0.000 |
y |
-3.895 |
-31.686 |
0.000 |
z |
0.000 |
0.000 |
-29.338 |
|
Traceless |
| x | y | z |
x |
1.866 |
-3.895 |
0.000 |
y |
-3.895 |
-2.694 |
0.000 |
z |
0.000 |
0.000 |
0.828 |
|
Polar |
3z2-r2 | 1.656 |
x2-y2 | 3.040 |
xy | -3.895 |
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 |