Vibrational Frequencies calculated at B2PLYP/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' |
1844 |
1769 |
61.34 |
19.01 |
0.33 |
0.50 |
2 |
A' |
1349 |
1294 |
172.62 |
0.14 |
0.47 |
0.64 |
3 |
A' |
1226 |
1177 |
207.30 |
0.32 |
0.23 |
0.38 |
4 |
A' |
1069 |
1026 |
233.58 |
3.63 |
0.21 |
0.34 |
5 |
A' |
702 |
673 |
3.69 |
7.98 |
0.10 |
0.18 |
6 |
A' |
522 |
500 |
1.00 |
1.37 |
0.72 |
0.83 |
7 |
A' |
463 |
445 |
0.44 |
2.73 |
0.32 |
0.49 |
8 |
A' |
341 |
327 |
1.35 |
2.31 |
0.60 |
0.75 |
9 |
A' |
190 |
182 |
2.59 |
0.54 |
0.61 |
0.75 |
10 |
A" |
572 |
549 |
2.05 |
9.60 |
0.75 |
0.86 |
11 |
A" |
382 |
367 |
0.89 |
0.28 |
0.75 |
0.86 |
12 |
A" |
172 |
165 |
0.05 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4415.8 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4236.5 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 B2PLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.335 |
|
|
|
2 |
C |
0.080 |
|
|
|
3 |
F |
-0.122 |
|
|
|
4 |
F |
-0.119 |
|
|
|
5 |
F |
-0.136 |
|
|
|
6 |
Cl |
-0.038 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.333 |
-0.216 |
0.000 |
0.397 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.016 |
0.519 |
-0.005 |
y |
0.519 |
-39.856 |
-0.002 |
z |
-0.005 |
-0.002 |
-37.329 |
|
Traceless |
| x | y | z |
x |
0.576 |
0.519 |
-0.005 |
y |
0.519 |
-2.183 |
-0.002 |
z |
-0.005 |
-0.002 |
1.607 |
|
Polar |
3z2-r2 | 3.215 |
x2-y2 | 1.840 |
xy | 0.519 |
xz | -0.005 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.898 |
0.960 |
0.000 |
y |
0.960 |
5.679 |
0.000 |
z |
0.000 |
0.000 |
3.264 |
<r2> (average value of r
2) Å
2
<r2> |
185.073 |
(<r2>)1/2 |
13.604 |