Vibrational Frequencies calculated at LSDA/cc-pVDZ
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' |
3153 |
3118 |
9.28 |
|
|
|
2 |
A' |
3129 |
3095 |
5.13 |
|
|
|
3 |
A' |
1703 |
1685 |
25.40 |
|
|
|
4 |
A' |
1246 |
1232 |
3.27 |
|
|
|
5 |
A' |
1189 |
1176 |
140.19 |
|
|
|
6 |
A' |
1147 |
1135 |
27.41 |
|
|
|
7 |
A' |
887 |
877 |
46.54 |
|
|
|
8 |
A' |
450 |
445 |
1.55 |
|
|
|
9 |
A' |
257 |
255 |
4.94 |
|
|
|
10 |
A" |
878 |
868 |
50.07 |
|
|
|
11 |
A" |
774 |
765 |
17.48 |
|
|
|
12 |
A" |
272 |
269 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7542.1 cm
-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 7459.2 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.170 |
|
|
|
2 |
C |
0.144 |
|
|
|
3 |
Cl |
-0.030 |
|
|
|
4 |
F |
-0.102 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.059 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.228 |
-0.121 |
0.000 |
0.258 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.421 |
-0.590 |
0.000 |
y |
-0.590 |
-26.220 |
0.000 |
z |
0.000 |
0.000 |
-30.213 |
|
Traceless |
| x | y | z |
x |
-3.205 |
-0.590 |
0.000 |
y |
-0.590 |
4.597 |
0.000 |
z |
0.000 |
0.000 |
-1.392 |
|
Polar |
3z2-r2 | -2.785 |
x2-y2 | -5.201 |
xy | -0.590 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.158 |
-0.325 |
0.000 |
y |
-0.325 |
4.400 |
0.000 |
z |
0.000 |
0.000 |
2.282 |
<r2> (average value of r
2) Å
2
<r2> |
123.970 |
(<r2>)1/2 |
11.134 |