Vibrational Frequencies calculated at B97D3/3-21G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3031 |
3031 |
25.89 |
|
|
|
2 |
A' |
1522 |
1522 |
0.19 |
|
|
|
3 |
A' |
1329 |
1329 |
48.67 |
|
|
|
4 |
A' |
1051 |
1051 |
122.45 |
|
|
|
5 |
A' |
587 |
587 |
68.65 |
|
|
|
6 |
A' |
281 |
281 |
0.68 |
|
|
|
7 |
A" |
3106 |
3106 |
23.52 |
|
|
|
8 |
A" |
1220 |
1220 |
0.90 |
|
|
|
9 |
A" |
930 |
930 |
0.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6528.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6528.5 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 B97D3/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.140 |
|
|
|
2 |
F |
-0.256 |
|
|
|
3 |
Br |
-0.079 |
|
|
|
4 |
H |
0.237 |
|
|
|
5 |
H |
0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.697 |
-0.600 |
0.000 |
1.800 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.393 |
-3.139 |
0.000 |
y |
-3.139 |
-29.114 |
0.000 |
z |
0.000 |
0.000 |
-28.538 |
|
Traceless |
| x | y | z |
x |
0.433 |
-3.139 |
0.000 |
y |
-3.139 |
-0.648 |
0.000 |
z |
0.000 |
0.000 |
0.215 |
|
Polar |
3z2-r2 | 0.430 |
x2-y2 | 0.720 |
xy | -3.139 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.082 |
-0.384 |
0.000 |
y |
-0.384 |
5.344 |
0.000 |
z |
0.000 |
0.000 |
2.858 |
<r2> (average value of r
2) Å
2
<r2> |
94.113 |
(<r2>)1/2 |
9.701 |