Vibrational Frequencies calculated at B2PLYP/TZVP
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' |
1026 |
980 |
59.81 |
|
|
|
2 |
A' |
553 |
528 |
119.17 |
|
|
|
3 |
A' |
487 |
465 |
68.64 |
|
|
|
4 |
A' |
333 |
318 |
4.58 |
|
|
|
5 |
A" |
1157 |
1104 |
179.53 |
|
|
|
6 |
A" |
288 |
275 |
8.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1921.7 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1834.1 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 B2PLYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Cl |
0.902 |
|
|
|
2 |
F |
-0.354 |
|
|
|
3 |
O |
-0.274 |
|
|
|
4 |
O |
-0.274 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.282 |
0.840 |
0.000 |
2.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.796 |
2.373 |
0.000 |
y |
2.373 |
-29.090 |
0.000 |
z |
0.000 |
0.000 |
-30.862 |
|
Traceless |
| x | y | z |
x |
1.180 |
2.373 |
0.000 |
y |
2.373 |
0.739 |
0.000 |
z |
0.000 |
0.000 |
-1.920 |
|
Polar |
3z2-r2 | -3.839 |
x2-y2 | 0.294 |
xy | 2.373 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.566 |
-1.164 |
0.000 |
y |
-1.164 |
3.326 |
0.000 |
z |
0.000 |
0.000 |
4.908 |
<r2> (average value of r
2) Å
2
<r2> |
76.792 |
(<r2>)1/2 |
8.763 |