Vibrational Frequencies calculated at B2PLYP=FULLultrafine/cc-pVDZ
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' |
1864 |
1786 |
55.06 |
15.59 |
0.35 |
0.52 |
2 |
A' |
1365 |
1308 |
168.42 |
0.06 |
0.33 |
0.50 |
3 |
A' |
1235 |
1183 |
222.99 |
0.30 |
0.28 |
0.44 |
4 |
A' |
1067 |
1022 |
244.32 |
2.98 |
0.19 |
0.31 |
5 |
A' |
699 |
670 |
3.93 |
8.04 |
0.12 |
0.21 |
6 |
A' |
518 |
497 |
0.99 |
1.73 |
0.73 |
0.84 |
7 |
A' |
462 |
443 |
0.36 |
2.86 |
0.36 |
0.53 |
8 |
A' |
337 |
323 |
1.32 |
2.65 |
0.64 |
0.78 |
9 |
A' |
187 |
179 |
3.06 |
0.61 |
0.65 |
0.79 |
10 |
A" |
569 |
545 |
2.89 |
12.40 |
0.75 |
0.86 |
11 |
A" |
386 |
370 |
1.16 |
0.38 |
0.75 |
0.86 |
12 |
A" |
172 |
165 |
0.04 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4430.5 cm
-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 4245.3 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=FULLultrafine/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.373 |
|
|
|
2 |
C |
0.042 |
|
|
|
3 |
F |
-0.132 |
|
|
|
4 |
F |
-0.127 |
|
|
|
5 |
F |
-0.144 |
|
|
|
6 |
Cl |
-0.013 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.250 |
-0.251 |
0.000 |
0.354 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.798 |
0.416 |
-0.003 |
y |
0.416 |
-39.509 |
-0.001 |
z |
-0.003 |
-0.001 |
-37.126 |
|
Traceless |
| x | y | z |
x |
0.520 |
0.416 |
-0.003 |
y |
0.416 |
-2.047 |
-0.001 |
z |
-0.003 |
-0.001 |
1.527 |
|
Polar |
3z2-r2 | 3.054 |
x2-y2 | 1.712 |
xy | 0.416 |
xz | -0.003 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.210 |
0.931 |
-0.000 |
y |
0.931 |
4.902 |
-0.000 |
z |
-0.000 |
-0.000 |
2.340 |
<r2> (average value of r
2) Å
2
<r2> |
186.292 |
(<r2>)1/2 |
13.649 |