Vibrational Frequencies calculated at B2PLYP/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 |
A' |
3743 |
3743 |
44.54 |
56.85 |
0.17 |
0.29 |
2 |
A' |
1402 |
1402 |
58.52 |
3.23 |
0.36 |
0.53 |
3 |
A' |
964 |
964 |
6.70 |
11.32 |
0.20 |
0.34 |
Unscaled Zero Point Vibrational Energy (zpe) 3054.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3054.8 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.120 |
|
|
|
2 |
H |
0.390 |
|
|
|
3 |
F |
-0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.687 |
0.901 |
0.000 |
1.913 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.185 |
-1.646 |
0.000 |
y |
-1.646 |
-10.280 |
-0.002 |
z |
0.000 |
-0.002 |
-11.466 |
|
Traceless |
| x | y | z |
x |
1.688 |
-1.646 |
0.000 |
y |
-1.646 |
0.045 |
-0.002 |
z |
0.000 |
-0.002 |
-1.733 |
|
Polar |
3z2-r2 | -3.466 |
x2-y2 | 1.095 |
xy | -1.646 |
xz | 0.000 |
yz | -0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.576 |
-0.128 |
-0.000 |
y |
-0.128 |
2.316 |
0.000 |
z |
-0.000 |
0.000 |
1.392 |
<r2> (average value of r
2) Å
2
<r2> |
16.768 |
(<r2>)1/2 |
4.095 |