Vibrational Frequencies calculated at wB97X-D/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 |
3487 |
3487 |
2.98 |
|
|
|
2 |
A1 |
1809 |
1809 |
15.97 |
|
|
|
3 |
A1 |
1305 |
1305 |
0.00 |
|
|
|
4 |
A1 |
683 |
683 |
9.22 |
|
|
|
5 |
A1 |
108 |
108 |
0.11 |
|
|
|
6 |
A2 |
1015 |
1015 |
0.00 |
|
|
|
7 |
A2 |
407 |
407 |
0.00 |
|
|
|
8 |
B1 |
743 |
743 |
20.18 |
|
|
|
9 |
B2 |
3462 |
3462 |
45.52 |
|
|
|
10 |
B2 |
1453 |
1453 |
54.66 |
|
|
|
11 |
B2 |
878 |
878 |
30.14 |
|
|
|
12 |
B2 |
528 |
528 |
3.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7938.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7938.2 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.151 |
|
|
|
2 |
C |
-0.151 |
|
|
|
3 |
Br |
0.049 |
|
|
|
4 |
Br |
0.049 |
|
|
|
5 |
H |
0.102 |
|
|
|
6 |
H |
0.102 |
|
|
|
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 |
1.496 |
1.496 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.676 |
0.000 |
0.000 |
y |
0.000 |
-44.884 |
0.000 |
z |
0.000 |
0.000 |
-40.641 |
|
Traceless |
| x | y | z |
x |
-1.913 |
0.000 |
0.000 |
y |
0.000 |
-2.226 |
0.000 |
z |
0.000 |
0.000 |
4.139 |
|
Polar |
3z2-r2 | 8.278 |
x2-y2 | 0.208 |
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 |
0.600 |
0.000 |
0.000 |
y |
0.000 |
5.802 |
0.000 |
z |
0.000 |
0.000 |
3.963 |
<r2> (average value of r
2) Å
2
<r2> |
289.662 |
(<r2>)1/2 |
17.019 |