Vibrational Frequencies calculated at HF/SDD
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 |
3445 |
3102 |
6.50 |
|
|
|
2 |
A1 |
1782 |
1605 |
35.87 |
|
|
|
3 |
A1 |
1311 |
1180 |
3.50 |
|
|
|
4 |
A1 |
575 |
518 |
9.92 |
|
|
|
5 |
A1 |
116 |
104 |
0.05 |
|
|
|
6 |
A2 |
1068 |
961 |
0.00 |
|
|
|
7 |
A2 |
412 |
371 |
0.00 |
|
|
|
8 |
B1 |
789 |
710 |
125.95 |
|
|
|
9 |
B2 |
3420 |
3079 |
25.40 |
|
|
|
10 |
B2 |
1412 |
1271 |
83.21 |
|
|
|
11 |
B2 |
791 |
712 |
80.30 |
|
|
|
12 |
B2 |
484 |
436 |
4.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7802.3 cm
-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 7025.2 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 HF/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.349 |
|
|
|
2 |
C |
-0.349 |
|
|
|
3 |
Br |
0.089 |
|
|
|
4 |
Br |
0.089 |
|
|
|
5 |
H |
0.260 |
|
|
|
6 |
H |
0.260 |
|
|
|
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 |
2.419 |
2.419 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.839 |
0.000 |
0.000 |
y |
0.000 |
-43.604 |
0.000 |
z |
0.000 |
0.000 |
-36.008 |
|
Traceless |
| x | y | z |
x |
-5.033 |
0.000 |
0.000 |
y |
0.000 |
-3.181 |
0.000 |
z |
0.000 |
0.000 |
8.214 |
|
Polar |
3z2-r2 | 16.428 |
x2-y2 | -1.235 |
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 |
2.196 |
0.000 |
0.000 |
y |
0.000 |
10.233 |
0.000 |
z |
0.000 |
0.000 |
7.194 |
<r2> (average value of r
2) Å
2
<r2> |
109.437 |
(<r2>)1/2 |
10.461 |