Vibrational Frequencies calculated at HF/daug-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 |
A' |
1237 |
1119 |
165.84 |
10.32 |
0.26 |
0.42 |
2 |
A' |
901 |
815 |
205.47 |
13.08 |
0.64 |
0.78 |
3 |
A' |
504 |
456 |
0.58 |
13.49 |
0.02 |
0.05 |
4 |
A' |
375 |
340 |
0.07 |
3.34 |
0.33 |
0.50 |
5 |
A' |
290 |
262 |
0.18 |
7.16 |
0.11 |
0.19 |
6 |
A' |
175 |
159 |
0.04 |
1.82 |
0.53 |
0.69 |
7 |
A" |
850 |
769 |
215.60 |
16.96 |
0.75 |
0.86 |
8 |
A" |
341 |
308 |
0.14 |
2.46 |
0.75 |
0.86 |
9 |
A" |
213 |
193 |
0.01 |
1.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2442.6 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 2209.6 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.045 |
|
|
|
2 |
F |
-0.753 |
|
|
|
3 |
Cl |
-0.377 |
|
|
|
4 |
Br |
0.043 |
|
|
|
5 |
Br |
0.043 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.324 |
-0.335 |
0.000 |
0.466 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-60.510 |
1.120 |
0.000 |
y |
1.120 |
-59.431 |
0.000 |
z |
0.000 |
0.000 |
-57.840 |
|
Traceless |
| x | y | z |
x |
-1.875 |
1.120 |
0.000 |
y |
1.120 |
-0.256 |
0.000 |
z |
0.000 |
0.000 |
2.131 |
|
Polar |
3z2-r2 | 4.262 |
x2-y2 | -1.079 |
xy | 1.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.675 |
1.081 |
0.000 |
y |
1.081 |
9.921 |
0.000 |
z |
0.000 |
0.000 |
11.652 |
<r2> (average value of r
2) Å
2
<r2> |
338.194 |
(<r2>)1/2 |
18.390 |