Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3078 |
3062 |
12.43 |
|
|
|
2 |
A' |
1271 |
1264 |
65.30 |
|
|
|
3 |
A' |
1030 |
1024 |
231.86 |
|
|
|
4 |
A' |
741 |
737 |
179.61 |
|
|
|
5 |
A' |
553 |
550 |
6.51 |
|
|
|
6 |
A' |
376 |
374 |
0.48 |
|
|
|
7 |
A" |
1306 |
1300 |
13.71 |
|
|
|
8 |
A" |
1030 |
1025 |
268.92 |
|
|
|
9 |
A" |
340 |
338 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4862.7 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4836.9 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.218 |
|
|
|
2 |
H |
0.177 |
|
|
|
3 |
Cl |
0.034 |
|
|
|
4 |
F |
-0.215 |
|
|
|
5 |
F |
-0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.162 |
1.051 |
0.000 |
1.567 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.773 |
-1.106 |
0.000 |
y |
-1.106 |
-29.937 |
0.000 |
z |
0.000 |
0.000 |
-30.923 |
|
Traceless |
| x | y | z |
x |
3.657 |
-1.106 |
0.000 |
y |
-1.106 |
-1.089 |
0.000 |
z |
0.000 |
0.000 |
-2.568 |
|
Polar |
3z2-r2 | -5.135 |
x2-y2 | 3.164 |
xy | -1.106 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.609 |
0.996 |
0.000 |
y |
0.996 |
4.355 |
0.000 |
z |
0.000 |
0.000 |
3.739 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |