Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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' |
3014 |
3014 |
42.16 |
84.24 |
0.26 |
0.41 |
2 |
A' |
1154 |
1154 |
71.64 |
5.99 |
0.12 |
0.21 |
3 |
A' |
988 |
988 |
9.85 |
4.62 |
0.45 |
0.62 |
4 |
A' |
534 |
534 |
2.69 |
1.30 |
0.71 |
0.83 |
5 |
A" |
1321 |
1321 |
61.77 |
3.66 |
0.75 |
0.86 |
6 |
A" |
1169 |
1169 |
179.11 |
4.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4090.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4090.1 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.011 |
|
|
|
2 |
H |
0.120 |
|
|
|
3 |
F |
-0.055 |
|
|
|
4 |
F |
-0.055 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.629 |
0.880 |
0.000 |
1.082 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.911 |
-0.815 |
0.000 |
y |
-0.815 |
-14.502 |
0.000 |
z |
0.000 |
0.000 |
-16.602 |
|
Traceless |
| x | y | z |
x |
0.641 |
-0.815 |
0.000 |
y |
-0.815 |
1.255 |
0.000 |
z |
0.000 |
0.000 |
-1.896 |
|
Polar |
3z2-r2 | -3.792 |
x2-y2 | -0.409 |
xy | -0.815 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.733 |
-0.275 |
0.000 |
y |
-0.275 |
2.107 |
0.000 |
z |
0.000 |
0.000 |
2.362 |
<r2> (average value of r
2) Å
2
<r2> |
36.316 |
(<r2>)1/2 |
6.026 |