Vibrational Frequencies calculated at B3PW91/Def2TZVPP
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' |
3158 |
3158 |
0.17 |
74.30 |
0.22 |
0.36 |
2 |
A' |
1316 |
1316 |
11.72 |
3.66 |
0.57 |
0.73 |
3 |
A' |
1105 |
1105 |
189.47 |
1.79 |
0.65 |
0.79 |
4 |
A' |
624 |
624 |
23.67 |
10.31 |
0.08 |
0.15 |
5 |
A' |
361 |
361 |
0.30 |
5.31 |
0.15 |
0.26 |
6 |
A' |
168 |
168 |
0.00 |
3.47 |
0.43 |
0.60 |
7 |
A" |
1184 |
1184 |
75.60 |
1.16 |
0.75 |
0.86 |
8 |
A" |
701 |
701 |
201.28 |
4.70 |
0.75 |
0.86 |
9 |
A" |
297 |
297 |
0.12 |
2.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4456.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4456.8 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 B3PW91/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.086 |
|
|
|
2 |
H |
0.160 |
|
|
|
3 |
F |
-0.135 |
|
|
|
4 |
Br |
-0.056 |
|
|
|
5 |
Br |
-0.056 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.037 |
0.483 |
0.000 |
1.144 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.664 |
-2.069 |
0.000 |
y |
-2.069 |
-46.532 |
0.000 |
z |
0.000 |
0.000 |
-46.814 |
|
Traceless |
| x | y | z |
x |
-0.991 |
-2.069 |
0.000 |
y |
-2.069 |
0.707 |
0.000 |
z |
0.000 |
0.000 |
0.284 |
|
Polar |
3z2-r2 | 0.568 |
x2-y2 | -1.132 |
xy | -2.069 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.905 |
0.207 |
0.000 |
y |
0.207 |
6.907 |
0.000 |
z |
0.000 |
0.000 |
10.489 |
<r2> (average value of r
2) Å
2
<r2> |
254.799 |
(<r2>)1/2 |
15.962 |