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' |
3157 |
3123 |
7.33 |
|
|
|
2 |
A' |
3117 |
3083 |
6.45 |
|
|
|
3 |
A' |
1698 |
1679 |
63.36 |
|
|
|
4 |
A' |
1299 |
1285 |
22.30 |
|
|
|
5 |
A' |
1225 |
1211 |
52.15 |
|
|
|
6 |
A' |
1070 |
1059 |
58.81 |
|
|
|
7 |
A' |
822 |
813 |
18.65 |
|
|
|
8 |
A' |
665 |
657 |
17.45 |
|
|
|
9 |
A' |
189 |
187 |
1.10 |
|
|
|
10 |
A" |
852 |
843 |
0.13 |
|
|
|
11 |
A" |
717 |
710 |
49.02 |
|
|
|
12 |
A" |
457 |
452 |
7.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7633.6 cm
-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 7550.4 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 |
-0.182 |
|
|
|
2 |
C |
0.053 |
|
|
|
3 |
Cl |
-0.033 |
|
|
|
4 |
F |
-0.104 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.109 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.867 |
1.764 |
0.000 |
1.966 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.039 |
2.132 |
0.000 |
y |
2.132 |
-27.294 |
0.000 |
z |
0.000 |
0.000 |
-30.582 |
|
Traceless |
| x | y | z |
x |
0.899 |
2.132 |
0.000 |
y |
2.132 |
2.016 |
0.000 |
z |
0.000 |
0.000 |
-2.916 |
|
Polar |
3z2-r2 | -5.831 |
x2-y2 | -0.745 |
xy | 2.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.596 |
0.433 |
0.000 |
y |
0.433 |
5.107 |
0.000 |
z |
0.000 |
0.000 |
3.284 |
<r2> (average value of r
2) Å
2
<r2> |
101.729 |
(<r2>)1/2 |
10.086 |