Vibrational Frequencies calculated at B1B95/3-21G*
| 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' |
3428 |
3273 |
6.04 |
66.69 |
0.35 |
0.52 |
| 2 |
A' |
1329 |
1269 |
59.42 |
8.17 |
0.70 |
0.83 |
| 3 |
A' |
1063 |
1015 |
1.27 |
7.60 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2909.7 cm
-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 2778.4 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 B1B95/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.268 |
|
|
|
| 2 |
H |
0.392 |
|
|
|
| 3 |
F |
-0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.016 |
0.860 |
0.000 |
2.192 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-8.405 |
-1.753 |
0.000 |
| y |
-1.753 |
-9.604 |
0.000 |
| z |
0.000 |
0.000 |
-10.498 |
|
| Traceless |
| | x | y | z |
| x |
1.646 |
-1.753 |
0.000 |
| y |
-1.753 |
-0.153 |
0.000 |
| z |
0.000 |
0.000 |
-1.494 |
|
| Polar |
| 3z2-r2 | -2.987 |
| x2-y2 | 1.200 |
| xy | -1.753 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.818 |
-0.214 |
0.000 |
| y |
-0.214 |
1.575 |
0.000 |
| z |
0.000 |
0.000 |
0.131 |
<r2> (average value of r
2) Å
2
| <r2> |
16.869 |
| (<r2>)1/2 |
4.107 |