Vibrational Frequencies calculated at B3PW91/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' |
3293 |
3167 |
0.41 |
|
|
|
2 |
A' |
3187 |
3065 |
4.43 |
|
|
|
3 |
A' |
1723 |
1657 |
168.99 |
|
|
|
4 |
A' |
1399 |
1345 |
2.62 |
|
|
|
5 |
A' |
1202 |
1156 |
195.35 |
|
|
|
6 |
A' |
961 |
924 |
38.05 |
|
|
|
7 |
A' |
699 |
672 |
47.30 |
|
|
|
8 |
A' |
436 |
419 |
0.89 |
|
|
|
9 |
A' |
373 |
359 |
0.04 |
|
|
|
10 |
A" |
860 |
827 |
61.39 |
|
|
|
11 |
A" |
724 |
696 |
0.07 |
|
|
|
12 |
A" |
544 |
523 |
1.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7700.4 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7404.7 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.212 |
|
|
|
2 |
C |
-0.294 |
|
|
|
3 |
F |
-0.131 |
|
|
|
4 |
Cl |
-0.071 |
|
|
|
5 |
H |
0.141 |
|
|
|
6 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.044 |
0.664 |
0.000 |
1.238 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.722 |
-1.210 |
0.000 |
y |
-1.210 |
-27.075 |
0.000 |
z |
0.000 |
0.000 |
-30.297 |
|
Traceless |
| x | y | z |
x |
-0.036 |
-1.210 |
0.000 |
y |
-1.210 |
2.435 |
0.000 |
z |
0.000 |
0.000 |
-2.399 |
|
Polar |
3z2-r2 | -4.797 |
x2-y2 | -1.647 |
xy | -1.210 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.317 |
-0.864 |
0.000 |
y |
-0.864 |
7.190 |
0.000 |
z |
0.000 |
0.000 |
3.285 |
<r2> (average value of r
2) Å
2
<r2> |
94.898 |
(<r2>)1/2 |
9.742 |