Vibrational Frequencies calculated at LSDA/cc-pVTZ
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' |
3140 |
3105 |
10.34 |
|
|
|
2 |
A' |
3118 |
3084 |
6.09 |
|
|
|
3 |
A' |
1687 |
1669 |
26.77 |
|
|
|
4 |
A' |
1262 |
1248 |
0.52 |
|
|
|
5 |
A' |
1186 |
1173 |
53.77 |
|
|
|
6 |
A' |
1164 |
1151 |
125.75 |
|
|
|
7 |
A' |
889 |
879 |
45.67 |
|
|
|
8 |
A' |
452 |
447 |
1.52 |
|
|
|
9 |
A' |
260 |
258 |
5.06 |
|
|
|
10 |
A" |
876 |
866 |
58.99 |
|
|
|
11 |
A" |
791 |
783 |
12.04 |
|
|
|
12 |
A" |
270 |
268 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7547.3 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 7465.0 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 LSDA/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.163 |
|
|
|
2 |
C |
0.064 |
|
|
|
3 |
Cl |
-0.048 |
|
|
|
4 |
F |
-0.117 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.119 |
-0.115 |
0.000 |
0.165 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.264 |
-0.712 |
0.000 |
y |
-0.712 |
-26.442 |
0.000 |
z |
0.000 |
0.000 |
-30.548 |
|
Traceless |
| x | y | z |
x |
-3.769 |
-0.712 |
0.000 |
y |
-0.712 |
4.964 |
0.000 |
z |
0.000 |
0.000 |
-1.194 |
|
Polar |
3z2-r2 | -2.388 |
x2-y2 | -5.822 |
xy | -0.712 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.839 |
-0.324 |
0.000 |
y |
-0.324 |
4.955 |
0.000 |
z |
0.000 |
0.000 |
3.276 |
<r2> (average value of r
2) Å
2
<r2> |
123.030 |
(<r2>)1/2 |
11.092 |