Vibrational Frequencies calculated at BLYP/cc-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' |
2996 |
2987 |
33.86 |
|
|
|
2 |
A' |
1815 |
1810 |
237.19 |
|
|
|
3 |
A' |
1318 |
1314 |
0.61 |
|
|
|
4 |
A' |
992 |
989 |
234.19 |
|
|
|
5 |
A' |
629 |
628 |
17.28 |
|
|
|
6 |
A" |
984 |
981 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4367.6 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 4354.5 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.305 |
|
|
|
2 |
O |
-0.191 |
|
|
|
3 |
F |
-0.157 |
|
|
|
4 |
H |
0.042 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.192 |
1.549 |
0.000 |
1.955 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.862 |
-1.145 |
0.000 |
y |
-1.145 |
-14.944 |
0.000 |
z |
0.000 |
0.000 |
-15.367 |
|
Traceless |
| x | y | z |
x |
-3.706 |
-1.145 |
0.000 |
y |
-1.145 |
2.170 |
0.000 |
z |
0.000 |
0.000 |
1.536 |
|
Polar |
3z2-r2 | 3.073 |
x2-y2 | -3.917 |
xy | -1.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.146 |
0.014 |
0.000 |
y |
0.014 |
2.388 |
0.000 |
z |
0.000 |
0.000 |
1.582 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |