Vibrational Frequencies calculated at B2PLYP/aug-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' |
3326 |
3326 |
0.43 |
|
|
|
2 |
A' |
3211 |
3211 |
4.36 |
|
|
|
3 |
A' |
1710 |
1710 |
151.21 |
|
|
|
4 |
A' |
1398 |
1398 |
1.20 |
|
|
|
5 |
A' |
1176 |
1176 |
177.69 |
|
|
|
6 |
A' |
943 |
943 |
50.28 |
|
|
|
7 |
A' |
695 |
695 |
43.55 |
|
|
|
8 |
A' |
427 |
427 |
1.37 |
|
|
|
9 |
A' |
369 |
369 |
0.03 |
|
|
|
10 |
A" |
867 |
867 |
56.81 |
|
|
|
11 |
A" |
718 |
718 |
0.13 |
|
|
|
12 |
A" |
519 |
519 |
1.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7678.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7678.9 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 B2PLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.377 |
|
|
|
2 |
C |
0.870 |
|
|
|
3 |
F |
-0.476 |
|
|
|
4 |
Cl |
-0.077 |
|
|
|
5 |
H |
-0.365 |
|
|
|
6 |
H |
-0.329 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.241 |
0.700 |
0.000 |
1.425 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.679 |
-1.436 |
0.000 |
y |
-1.436 |
-27.466 |
0.000 |
z |
0.000 |
0.000 |
-31.058 |
|
Traceless |
| x | y | z |
x |
-0.417 |
-1.436 |
0.000 |
y |
-1.436 |
2.902 |
0.000 |
z |
0.000 |
0.000 |
-2.485 |
|
Polar |
3z2-r2 | -4.971 |
x2-y2 | -2.213 |
xy | -1.436 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.061 |
-0.839 |
0.000 |
y |
-0.839 |
7.807 |
0.000 |
z |
0.000 |
0.000 |
4.394 |
<r2> (average value of r
2) Å
2
<r2> |
96.803 |
(<r2>)1/2 |
9.839 |