Vibrational Frequencies calculated at HF/6-311G**
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' |
3433 |
3119 |
0.11 |
|
|
|
2 |
A' |
3328 |
3024 |
3.39 |
|
|
|
3 |
A' |
1878 |
1706 |
197.52 |
|
|
|
4 |
A' |
1526 |
1387 |
7.00 |
|
|
|
5 |
A' |
1319 |
1198 |
226.99 |
|
|
|
6 |
A' |
1051 |
955 |
49.08 |
|
|
|
7 |
A' |
754 |
685 |
57.31 |
|
|
|
8 |
A' |
469 |
426 |
1.98 |
|
|
|
9 |
A' |
403 |
366 |
0.06 |
|
|
|
10 |
A" |
1010 |
918 |
72.98 |
|
|
|
11 |
A" |
802 |
728 |
0.67 |
|
|
|
12 |
A" |
590 |
536 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8280.6 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7523.0 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 HF/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.235 |
|
|
|
2 |
C |
-0.208 |
|
|
|
3 |
F |
-0.254 |
|
|
|
4 |
Cl |
-0.067 |
|
|
|
5 |
H |
0.148 |
|
|
|
6 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.391 |
0.892 |
0.000 |
1.653 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.412 |
-1.542 |
0.000 |
y |
-1.542 |
-27.661 |
0.000 |
z |
0.000 |
0.000 |
-30.848 |
|
Traceless |
| x | y | z |
x |
-0.157 |
-1.542 |
0.000 |
y |
-1.542 |
2.469 |
0.000 |
z |
0.000 |
0.000 |
-2.311 |
|
Polar |
3z2-r2 | -4.623 |
x2-y2 | -1.751 |
xy | -1.542 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.479 |
-1.006 |
0.000 |
y |
-1.006 |
6.465 |
0.000 |
z |
0.000 |
0.000 |
2.349 |
<r2> (average value of r
2) Å
2
<r2> |
94.392 |
(<r2>)1/2 |
9.716 |