Vibrational Frequencies calculated at B2PLYP/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' |
3332 |
3191 |
0.44 |
|
|
|
2 |
A' |
3214 |
3078 |
4.69 |
|
|
|
3 |
A' |
1730 |
1657 |
153.71 |
|
|
|
4 |
A' |
1396 |
1337 |
3.91 |
|
|
|
5 |
A' |
1211 |
1160 |
193.50 |
|
|
|
6 |
A' |
962 |
921 |
37.86 |
|
|
|
7 |
A' |
696 |
667 |
47.75 |
|
|
|
8 |
A' |
431 |
413 |
1.17 |
|
|
|
9 |
A' |
373 |
357 |
0.14 |
|
|
|
10 |
A" |
845 |
809 |
54.90 |
|
|
|
11 |
A" |
725 |
694 |
0.21 |
|
|
|
12 |
A" |
537 |
515 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7726.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 7399.4 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.081 |
|
|
|
2 |
C |
0.004 |
|
|
|
3 |
F |
-0.146 |
|
|
|
4 |
Cl |
-0.049 |
|
|
|
5 |
H |
0.054 |
|
|
|
6 |
H |
0.056 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.017 |
0.656 |
0.000 |
1.210 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.843 |
-1.166 |
0.000 |
y |
-1.166 |
-27.349 |
0.000 |
z |
0.000 |
0.000 |
-30.310 |
|
Traceless |
| x | y | z |
x |
-0.013 |
-1.166 |
0.000 |
y |
-1.166 |
2.227 |
0.000 |
z |
0.000 |
0.000 |
-2.214 |
|
Polar |
3z2-r2 | -4.428 |
x2-y2 | -1.493 |
xy | -1.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.671 |
-0.832 |
0.000 |
y |
-0.832 |
6.556 |
0.000 |
z |
0.000 |
0.000 |
2.246 |
<r2> (average value of r
2) Å
2
<r2> |
96.151 |
(<r2>)1/2 |
9.806 |