Vibrational Frequencies calculated at SVWN/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' |
3591 |
3563 |
38.55 |
49.72 |
0.33 |
0.49 |
2 |
A' |
1342 |
1331 |
56.24 |
5.25 |
0.69 |
0.82 |
3 |
A' |
992 |
985 |
2.82 |
6.87 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2962.6 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 2939.2 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 SVWN/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.082 |
|
|
|
2 |
H |
0.214 |
|
|
|
3 |
F |
-0.133 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.785 |
0.831 |
0.000 |
1.969 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.718 |
-1.601 |
0.000 |
y |
-1.601 |
-9.881 |
0.000 |
z |
0.000 |
0.000 |
-10.862 |
|
Traceless |
| x | y | z |
x |
1.654 |
-1.601 |
0.000 |
y |
-1.601 |
-0.091 |
0.000 |
z |
0.000 |
0.000 |
-1.563 |
|
Polar |
3z2-r2 | -3.126 |
x2-y2 | 1.163 |
xy | -1.601 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.929 |
-0.157 |
0.000 |
y |
-0.157 |
1.560 |
0.000 |
z |
0.000 |
0.000 |
0.453 |
<r2> (average value of r
2) Å
2
<r2> |
16.265 |
(<r2>)1/2 |
4.033 |