Vibrational Frequencies calculated at BLYP/STO-3G
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 |
3206 |
2966 |
2.46 |
45.94 |
0.13 |
0.23 |
2 |
A1 |
1573 |
1455 |
0.14 |
16.13 |
0.73 |
0.85 |
3 |
A1 |
614 |
568 |
5.47 |
10.43 |
0.13 |
0.23 |
4 |
A1 |
180 |
166 |
0.38 |
4.91 |
0.54 |
0.70 |
5 |
A2 |
1202 |
1112 |
0.00 |
12.52 |
0.75 |
0.86 |
6 |
B1 |
3324 |
3075 |
2.42 |
35.10 |
0.75 |
0.86 |
7 |
B1 |
847 |
784 |
0.39 |
2.40 |
0.75 |
0.86 |
8 |
B2 |
1302 |
1205 |
54.39 |
3.75 |
0.75 |
0.86 |
9 |
B2 |
717 |
664 |
78.41 |
4.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6481.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 5996.9 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.236 |
|
|
|
2 |
H |
0.105 |
|
|
|
3 |
H |
0.105 |
|
|
|
4 |
Br |
0.013 |
|
|
|
5 |
Br |
0.013 |
|
|
|
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 |
1.233 |
1.233 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.899 |
0.000 |
0.000 |
y |
0.000 |
-40.863 |
0.000 |
z |
0.000 |
0.000 |
-37.539 |
|
Traceless |
| x | y | z |
x |
0.302 |
0.000 |
0.000 |
y |
0.000 |
-2.643 |
0.000 |
z |
0.000 |
0.000 |
2.342 |
|
Polar |
3z2-r2 | 4.683 |
x2-y2 | 1.963 |
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 |
0.964 |
0.000 |
0.000 |
y |
0.000 |
5.126 |
0.000 |
z |
0.000 |
0.000 |
1.877 |
<r2> (average value of r
2) Å
2
<r2> |
231.579 |
(<r2>)1/2 |
15.218 |