Vibrational Frequencies calculated at wB97X-D/6-311G**
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' |
3277 |
3134 |
17.15 |
|
|
|
2 |
A' |
1813 |
1734 |
272.05 |
|
|
|
3 |
A' |
1366 |
1307 |
137.37 |
|
|
|
4 |
A' |
1200 |
1147 |
133.26 |
|
|
|
5 |
A' |
988 |
945 |
117.53 |
|
|
|
6 |
A' |
791 |
756 |
8.41 |
|
|
|
7 |
A' |
582 |
557 |
3.28 |
|
|
|
8 |
A' |
380 |
364 |
1.17 |
|
|
|
9 |
A' |
172 |
165 |
1.38 |
|
|
|
10 |
A" |
772 |
739 |
56.69 |
|
|
|
11 |
A" |
633 |
606 |
1.08 |
|
|
|
12 |
A" |
216 |
207 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6095.5 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 5830.4 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.380 |
|
|
|
2 |
C |
0.477 |
|
|
|
3 |
Br |
0.036 |
|
|
|
4 |
F |
-0.158 |
|
|
|
5 |
F |
-0.170 |
|
|
|
6 |
H |
0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.240 |
0.892 |
0.000 |
0.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.438 |
-0.159 |
0.000 |
y |
-0.159 |
-37.677 |
0.000 |
z |
0.000 |
0.000 |
-39.795 |
|
Traceless |
| x | y | z |
x |
-1.702 |
-0.159 |
0.000 |
y |
-0.159 |
2.439 |
0.000 |
z |
0.000 |
0.000 |
-0.737 |
|
Polar |
3z2-r2 | -1.474 |
x2-y2 | -2.761 |
xy | -0.159 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.528 |
1.312 |
0.000 |
y |
1.312 |
5.403 |
0.000 |
z |
0.000 |
0.000 |
2.996 |
<r2> (average value of r
2) Å
2
<r2> |
211.427 |
(<r2>)1/2 |
14.541 |