Vibrational Frequencies calculated at B3LYP/LANL2DZ
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' |
3293 |
3165 |
7.29 |
|
|
|
2 |
A' |
3273 |
3146 |
6.78 |
|
|
|
3 |
A' |
1690 |
1625 |
12.45 |
|
|
|
4 |
A' |
1314 |
1263 |
1.14 |
|
|
|
5 |
A' |
1237 |
1189 |
1.87 |
|
|
|
6 |
A' |
1060 |
1019 |
129.82 |
|
|
|
7 |
A' |
813 |
782 |
55.73 |
|
|
|
8 |
A' |
416 |
400 |
1.79 |
|
|
|
9 |
A' |
256 |
246 |
8.94 |
|
|
|
10 |
A" |
943 |
907 |
112.97 |
|
|
|
11 |
A" |
808 |
776 |
7.87 |
|
|
|
12 |
A" |
258 |
248 |
3.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7680.4 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 7382.4 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.316 |
|
|
|
2 |
C |
0.072 |
|
|
|
3 |
Cl |
-0.043 |
|
|
|
4 |
F |
-0.226 |
|
|
|
5 |
H |
0.274 |
|
|
|
6 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.193 |
-0.257 |
0.000 |
0.321 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.877 |
-1.722 |
0.000 |
y |
-1.722 |
-25.125 |
0.000 |
z |
0.000 |
0.000 |
-29.909 |
|
Traceless |
| x | y | z |
x |
-7.360 |
-1.722 |
0.000 |
y |
-1.722 |
7.267 |
0.000 |
z |
0.000 |
0.000 |
0.093 |
|
Polar |
3z2-r2 | 0.185 |
x2-y2 | -9.752 |
xy | -1.722 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.010 |
-0.088 |
0.000 |
y |
-0.088 |
3.433 |
0.000 |
z |
0.000 |
0.000 |
1.605 |
<r2> (average value of r
2) Å
2
<r2> |
102.950 |
(<r2>)1/2 |
10.146 |