Vibrational Frequencies calculated at B1B95/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2020 |
1933 |
511.38 |
8.49 |
0.20 |
0.33 |
2 |
A1 |
995 |
952 |
65.46 |
6.70 |
0.08 |
0.15 |
3 |
A1 |
590 |
564 |
6.45 |
1.40 |
0.75 |
0.86 |
4 |
B1 |
785 |
751 |
40.71 |
0.84 |
0.75 |
0.86 |
5 |
B2 |
1274 |
1219 |
467.99 |
0.36 |
0.75 |
0.86 |
6 |
B2 |
629 |
602 |
7.41 |
2.82 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3145.9 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 3010.3 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.243 |
|
|
|
2 |
C |
0.500 |
|
|
|
3 |
F |
-0.128 |
|
|
|
4 |
F |
-0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-1.026 |
1.026 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.670 |
0.000 |
0.000 |
y |
0.000 |
-21.278 |
0.000 |
z |
0.000 |
0.000 |
-23.205 |
|
Traceless |
| x | y | z |
x |
3.572 |
0.000 |
0.000 |
y |
0.000 |
-0.340 |
0.000 |
z |
0.000 |
0.000 |
-3.231 |
|
Polar |
3z2-r2 | -6.462 |
x2-y2 | 2.608 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.425 |
0.000 |
0.000 |
y |
0.000 |
2.212 |
0.000 |
z |
0.000 |
0.000 |
2.935 |
<r2> (average value of r
2) Å
2
<r2> |
54.262 |
(<r2>)1/2 |
7.366 |