Vibrational Frequencies calculated at B1B95/TZVP
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 |
1822 |
1743 |
177.92 |
|
|
|
2 |
A1 |
1064 |
1018 |
202.30 |
|
|
|
3 |
A1 |
642 |
614 |
3.77 |
|
|
|
4 |
A1 |
442 |
423 |
0.41 |
|
|
|
5 |
A1 |
258 |
247 |
0.12 |
|
|
|
6 |
A2 |
156 |
150 |
0.00 |
|
|
|
7 |
B1 |
611 |
584 |
8.84 |
|
|
|
8 |
B1 |
333 |
318 |
0.05 |
|
|
|
9 |
B2 |
1363 |
1304 |
168.19 |
|
|
|
10 |
B2 |
995 |
952 |
147.28 |
|
|
|
11 |
B2 |
464 |
444 |
0.97 |
|
|
|
12 |
B2 |
180 |
172 |
2.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4164.4 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 3984.9 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.460 |
|
|
|
2 |
C |
-0.208 |
|
|
|
3 |
F |
-0.133 |
|
|
|
4 |
F |
-0.133 |
|
|
|
5 |
Cl |
0.007 |
|
|
|
6 |
Cl |
0.007 |
|
|
|
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 |
-0.040 |
0.040 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.200 |
0.000 |
0.000 |
y |
0.000 |
-45.523 |
0.000 |
z |
0.000 |
0.000 |
-46.380 |
|
Traceless |
| x | y | z |
x |
0.752 |
0.000 |
0.000 |
y |
0.000 |
0.267 |
0.000 |
z |
0.000 |
0.000 |
-1.019 |
|
Polar |
3z2-r2 | -2.037 |
x2-y2 | 0.324 |
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 |
3.819 |
0.000 |
0.000 |
y |
0.000 |
7.838 |
0.000 |
z |
0.000 |
0.000 |
7.808 |
<r2> (average value of r
2) Å
2
<r2> |
232.909 |
(<r2>)1/2 |
15.261 |