Vibrational Frequencies calculated at B1B95/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1233 |
1089 |
197.01 |
1.30 |
0.71 |
0.83 |
2 |
A1 |
651 |
575 |
30.31 |
6.57 |
0.01 |
0.01 |
3 |
A1 |
425 |
376 |
0.03 |
6.83 |
0.26 |
0.41 |
4 |
A1 |
226 |
199 |
1.54 |
3.92 |
0.67 |
0.80 |
5 |
A2 |
281 |
248 |
0.00 |
2.11 |
0.75 |
0.86 |
6 |
B1 |
877 |
775 |
309.89 |
3.80 |
0.75 |
0.86 |
7 |
B1 |
406 |
358 |
0.00 |
4.46 |
0.75 |
0.86 |
8 |
B2 |
1397 |
1233 |
144.50 |
0.15 |
0.75 |
0.86 |
9 |
B2 |
395 |
349 |
8.63 |
2.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2945.1 cm
-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 2600.5 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 B1B95/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.305 |
|
|
|
2 |
F |
-0.020 |
|
|
|
3 |
F |
-0.020 |
|
|
|
4 |
Cl |
-0.132 |
|
|
|
5 |
Cl |
-0.132 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.920 |
1.920 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.728 |
0.000 |
0.000 |
y |
0.000 |
-36.531 |
0.000 |
z |
0.000 |
0.000 |
-36.605 |
|
Traceless |
| x | y | z |
x |
-3.160 |
0.000 |
0.000 |
y |
0.000 |
1.636 |
0.000 |
z |
0.000 |
0.000 |
1.524 |
|
Polar |
3z2-r2 | 3.048 |
x2-y2 | -3.197 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.915 |
0.000 |
0.000 |
y |
0.000 |
1.286 |
0.000 |
z |
0.000 |
0.000 |
2.332 |
<r2> (average value of r
2) Å
2
<r2> |
167.746 |
(<r2>)1/2 |
12.952 |