Vibrational Frequencies calculated at HF/daug-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 |
A1 |
2141 |
1937 |
630.28 |
10.78 |
0.11 |
0.21 |
2 |
A1 |
1095 |
991 |
59.43 |
6.47 |
0.05 |
0.09 |
3 |
A1 |
644 |
582 |
6.09 |
0.51 |
0.74 |
0.85 |
4 |
B1 |
887 |
802 |
62.76 |
0.76 |
0.75 |
0.86 |
5 |
B2 |
1435 |
1298 |
469.14 |
0.58 |
0.75 |
0.86 |
6 |
B2 |
691 |
625 |
14.02 |
1.16 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3446.2 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3117.5 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 HF/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.755 |
|
|
|
2 |
C |
1.615 |
|
|
|
3 |
F |
-0.430 |
|
|
|
4 |
F |
-0.430 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.305 |
1.305 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.531 |
0.000 |
0.000 |
y |
0.000 |
-21.094 |
0.000 |
z |
0.000 |
0.000 |
-23.363 |
|
Traceless |
| x | y | z |
x |
3.698 |
0.000 |
0.000 |
y |
0.000 |
-0.147 |
0.000 |
z |
0.000 |
0.000 |
-3.551 |
|
Polar |
3z2-r2 | -7.102 |
x2-y2 | 2.563 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.871 |
0.000 |
0.000 |
y |
0.000 |
2.401 |
0.000 |
z |
0.000 |
0.000 |
2.946 |
<r2> (average value of r
2) Å
2
<r2> |
52.768 |
(<r2>)1/2 |
7.264 |