Vibrational Frequencies calculated at B3LYP/CEP-121G*
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 |
3145 |
3048 |
17.71 |
106.86 |
0.27 |
0.43 |
2 |
A |
1298 |
1258 |
60.64 |
5.31 |
0.73 |
0.85 |
3 |
A |
1152 |
1117 |
215.18 |
3.77 |
0.44 |
0.61 |
4 |
A |
849 |
823 |
49.60 |
4.00 |
0.57 |
0.72 |
5 |
A |
744 |
721 |
53.85 |
14.07 |
0.19 |
0.32 |
6 |
A |
392 |
380 |
1.14 |
3.62 |
0.65 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3790.0 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 3674.1 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 B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.046 |
|
|
|
2 |
H |
0.179 |
|
|
|
3 |
F |
-0.183 |
|
|
|
4 |
Cl |
-0.042 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.011 |
1.223 |
0.470 |
1.310 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.528 |
1.549 |
0.253 |
y |
1.549 |
-21.402 |
0.715 |
z |
0.253 |
0.715 |
-23.159 |
|
Traceless |
| x | y | z |
x |
-1.248 |
1.549 |
0.253 |
y |
1.549 |
1.942 |
0.715 |
z |
0.253 |
0.715 |
-0.694 |
|
Polar |
3z2-r2 | -1.389 |
x2-y2 | -2.127 |
xy | 1.549 |
xz | 0.253 |
yz | 0.715 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.668 |
0.574 |
-0.129 |
y |
0.574 |
3.020 |
0.061 |
z |
-0.129 |
0.061 |
2.279 |
<r2> (average value of r
2) Å
2
<r2> |
45.052 |
(<r2>)1/2 |
6.712 |