Vibrational Frequencies calculated at B97D3/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 |
2976 |
2935 |
53.45 |
123.41 |
0.09 |
0.16 |
2 |
A1 |
1497 |
1476 |
0.74 |
4.87 |
0.68 |
0.81 |
3 |
A1 |
1075 |
1060 |
96.11 |
3.70 |
0.29 |
0.45 |
4 |
A1 |
513 |
506 |
3.39 |
1.75 |
0.69 |
0.82 |
5 |
A2 |
1240 |
1223 |
0.00 |
7.66 |
0.75 |
0.86 |
6 |
B1 |
3045 |
3002 |
56.16 |
50.14 |
0.75 |
0.86 |
7 |
B1 |
1159 |
1143 |
16.46 |
1.81 |
0.75 |
0.86 |
8 |
B2 |
1427 |
1407 |
15.28 |
2.67 |
0.75 |
0.86 |
9 |
B2 |
1037 |
1023 |
244.10 |
2.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6984.5 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 6886.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.318 |
|
|
|
2 |
H |
0.032 |
|
|
|
3 |
H |
0.032 |
|
|
|
4 |
F |
-0.191 |
|
|
|
5 |
F |
-0.191 |
|
|
|
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 |
1.770 |
1.770 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.236 |
0.000 |
0.000 |
y |
0.000 |
-18.626 |
0.000 |
z |
0.000 |
0.000 |
-15.192 |
|
Traceless |
| x | y | z |
x |
1.673 |
0.000 |
0.000 |
y |
0.000 |
-3.412 |
0.000 |
z |
0.000 |
0.000 |
1.739 |
|
Polar |
3z2-r2 | 3.478 |
x2-y2 | 3.390 |
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 |
2.189 |
0.000 |
0.000 |
y |
0.000 |
2.456 |
0.000 |
z |
0.000 |
0.000 |
2.311 |
<r2> (average value of r
2) Å
2
<r2> |
39.715 |
(<r2>)1/2 |
6.302 |