Vibrational Frequencies calculated at B2PLYP/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' |
3381 |
3381 |
2.94 |
68.77 |
0.36 |
0.53 |
2 |
A' |
1310 |
1310 |
60.12 |
8.30 |
0.70 |
0.83 |
3 |
A' |
1015 |
1015 |
0.45 |
6.44 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2853.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2853.3 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.262 |
|
|
|
2 |
H |
0.383 |
|
|
|
3 |
F |
-0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.990 |
0.839 |
0.000 |
2.160 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-8.462 |
-1.731 |
0.000 |
y |
-1.731 |
-9.604 |
-0.000 |
z |
0.000 |
-0.000 |
-10.537 |
|
Traceless |
| x | y | z |
x |
1.608 |
-1.731 |
0.000 |
y |
-1.731 |
-0.104 |
-0.000 |
z |
0.000 |
-0.000 |
-1.504 |
|
Polar |
3z2-r2 | -3.008 |
x2-y2 | 1.141 |
xy | -1.731 |
xz | 0.000 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.835 |
-0.219 |
0.000 |
y |
-0.219 |
1.598 |
0.000 |
z |
0.000 |
0.000 |
0.128 |
<r2> (average value of r
2) Å
2
<r2> |
17.117 |
(<r2>)1/2 |
4.137 |