Vibrational Frequencies calculated at mPW1PW91/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' |
3063 |
2938 |
18.74 |
|
|
|
2 |
A' |
1888 |
1811 |
449.31 |
|
|
|
3 |
A' |
1307 |
1254 |
55.27 |
|
|
|
4 |
A' |
656 |
629 |
170.31 |
|
|
|
5 |
A' |
368 |
353 |
10.37 |
|
|
|
6 |
A" |
925 |
887 |
3.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4103.3 cm
-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 3935.9 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 mPW1PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.174 |
|
|
|
2 |
O |
-0.163 |
|
|
|
3 |
H |
0.094 |
|
|
|
4 |
Br |
-0.105 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.785 |
0.003 |
0.000 |
1.785 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.414 |
-3.425 |
0.000 |
y |
-3.425 |
-30.900 |
0.000 |
z |
0.000 |
0.000 |
-29.090 |
|
Traceless |
| x | y | z |
x |
1.580 |
-3.425 |
0.000 |
y |
-3.425 |
-2.148 |
0.000 |
z |
0.000 |
0.000 |
0.567 |
|
Polar |
3z2-r2 | 1.135 |
x2-y2 | 2.485 |
xy | -3.425 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.127 |
-0.114 |
0.000 |
y |
-0.114 |
7.406 |
0.000 |
z |
0.000 |
0.000 |
3.151 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |