Vibrational Frequencies calculated at B3PW91/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3172 |
3049 |
2.76 |
|
|
|
2 |
A1 |
1478 |
1421 |
0.61 |
|
|
|
3 |
A1 |
562 |
540 |
4.64 |
|
|
|
4 |
A1 |
168 |
161 |
0.07 |
|
|
|
5 |
A2 |
1152 |
1108 |
0.00 |
|
|
|
6 |
B1 |
3262 |
3135 |
0.01 |
|
|
|
7 |
B1 |
815 |
783 |
10.84 |
|
|
|
8 |
B2 |
1255 |
1206 |
54.77 |
|
|
|
9 |
B2 |
648 |
623 |
106.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6255.6 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6012.9 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 B3PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.881 |
|
|
|
2 |
H |
0.322 |
|
|
|
3 |
H |
0.322 |
|
|
|
4 |
Br |
0.119 |
|
|
|
5 |
Br |
0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.604 |
1.604 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.630 |
0.000 |
0.000 |
y |
0.000 |
-44.131 |
0.000 |
z |
0.000 |
0.000 |
-40.454 |
|
Traceless |
| x | y | z |
x |
-0.338 |
0.000 |
0.000 |
y |
0.000 |
-2.589 |
0.000 |
z |
0.000 |
0.000 |
2.927 |
|
Polar |
3z2-r2 | 5.853 |
x2-y2 | 1.501 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.326 |
0.000 |
0.000 |
y |
0.000 |
8.264 |
0.000 |
z |
0.000 |
0.000 |
3.649 |
<r2> (average value of r
2) Å
2
<r2> |
232.640 |
(<r2>)1/2 |
15.253 |