Vibrational Frequencies calculated at ROHF/aug-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 |
3223 |
14.41 |
|
|
|
2 |
A' |
2010 |
2010 |
563.84 |
|
|
|
3 |
A' |
1425 |
1425 |
101.06 |
|
|
|
4 |
A' |
705 |
705 |
201.63 |
|
|
|
5 |
A' |
401 |
401 |
7.49 |
|
|
|
6 |
A" |
1030 |
1030 |
1.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4396.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4396.8 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.020 |
|
|
|
2 |
O |
-0.459 |
|
|
|
3 |
H |
0.499 |
|
|
|
4 |
Br |
-0.020 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.020 |
0.133 |
0.000 |
2.024 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.746 |
-4.022 |
0.000 |
y |
-4.022 |
-31.906 |
0.000 |
z |
0.000 |
0.000 |
-29.448 |
|
Traceless |
| x | y | z |
x |
1.931 |
-4.022 |
0.000 |
y |
-4.022 |
-2.809 |
0.000 |
z |
0.000 |
0.000 |
0.878 |
|
Polar |
3z2-r2 | 1.755 |
x2-y2 | 3.160 |
xy | -4.022 |
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 |