Vibrational Frequencies calculated at BLYP/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 |
A1 |
3013 |
3004 |
16.03 |
|
|
|
2 |
A1 |
1285 |
1281 |
21.55 |
|
|
|
3 |
A1 |
553 |
552 |
11.40 |
|
|
|
4 |
E |
3113 |
3104 |
3.06 |
|
|
|
4 |
E |
3113 |
3104 |
3.06 |
|
|
|
5 |
E |
1440 |
1436 |
5.03 |
|
|
|
5 |
E |
1440 |
1436 |
5.03 |
|
|
|
6 |
E |
930 |
927 |
4.53 |
|
|
|
6 |
E |
930 |
927 |
4.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7908.9 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 7885.2 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.252 |
|
|
|
2 |
Br |
-0.121 |
|
|
|
3 |
H |
0.124 |
|
|
|
4 |
H |
0.124 |
|
|
|
5 |
H |
0.124 |
|
|
|
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 |
-1.896 |
1.896 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.106 |
0.000 |
0.000 |
y |
0.000 |
-26.106 |
0.000 |
z |
0.000 |
0.000 |
-22.372 |
|
Traceless |
| x | y | z |
x |
-1.867 |
0.000 |
0.000 |
y |
0.000 |
-1.867 |
0.000 |
z |
0.000 |
0.000 |
3.734 |
|
Polar |
3z2-r2 | 7.467 |
x2-y2 | 0.000 |
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 |
3.819 |
0.000 |
0.000 |
y |
0.000 |
3.819 |
0.000 |
z |
0.000 |
0.000 |
6.375 |
<r2> (average value of r
2) Å
2
<r2> |
50.384 |
(<r2>)1/2 |
7.098 |