Vibrational Frequencies calculated at B1B95/Sadlej_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' |
3782 |
3782 |
48.57 |
55.26 |
0.18 |
0.30 |
| 2 |
A' |
1429 |
1429 |
57.17 |
3.37 |
0.40 |
0.57 |
| 3 |
A' |
1028 |
1028 |
8.98 |
11.87 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 3120.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3120.0 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 B1B95/Sadlej_pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
0.312 |
|
|
|
| 2 |
H |
-0.134 |
|
|
|
| 3 |
F |
-0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.689 |
0.902 |
0.000 |
1.915 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-9.072 |
-1.656 |
0.000 |
| y |
-1.656 |
-10.168 |
0.000 |
| z |
0.000 |
0.000 |
-11.317 |
|
| Traceless |
| | x | y | z |
| x |
1.671 |
-1.656 |
0.000 |
| y |
-1.656 |
0.026 |
0.000 |
| z |
0.000 |
0.000 |
-1.697 |
|
| Polar |
| 3z2-r2 | -3.395 |
| x2-y2 | 1.097 |
| xy | -1.656 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.542 |
-0.128 |
0.000 |
| y |
-0.128 |
2.226 |
0.000 |
| z |
0.000 |
0.000 |
1.338 |
<r2> (average value of r
2) Å
2
| <r2> |
16.416 |
| (<r2>)1/2 |
4.052 |