Vibrational Frequencies calculated at B3PW91/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 |
A1 |
3030 |
2913 |
31.32 |
|
|
|
2 |
A1 |
1483 |
1426 |
1.58 |
|
|
|
3 |
A1 |
1082 |
1040 |
102.96 |
|
|
|
4 |
E |
3113 |
2993 |
36.18 |
|
|
|
4 |
E |
3113 |
2993 |
36.17 |
|
|
|
5 |
E |
1488 |
1431 |
3.66 |
|
|
|
5 |
E |
1488 |
1431 |
3.66 |
|
|
|
6 |
E |
1195 |
1149 |
0.78 |
|
|
|
6 |
E |
1195 |
1149 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8592.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8263.0 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 B3PW91/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.071 |
|
|
|
2 |
F |
-0.243 |
|
|
|
3 |
H |
0.057 |
|
|
|
4 |
H |
0.057 |
|
|
|
5 |
H |
0.057 |
|
|
|
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 |
-1.759 |
1.759 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.763 |
0.000 |
0.000 |
y |
0.000 |
-11.763 |
0.000 |
z |
0.000 |
0.000 |
-12.335 |
|
Traceless |
| x | y | z |
x |
0.286 |
0.000 |
0.000 |
y |
0.000 |
0.286 |
0.000 |
z |
0.000 |
0.000 |
-0.573 |
|
Polar |
3z2-r2 | -1.145 |
x2-y2 | 0.000 |
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 |
2.180 |
0.000 |
0.000 |
y |
0.000 |
2.180 |
0.000 |
z |
0.000 |
0.000 |
2.292 |
<r2> (average value of r
2) Å
2
<r2> |
21.026 |
(<r2>)1/2 |
4.585 |