Vibrational Frequencies calculated at B97D3/6-31G*
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 |
2954 |
22.81 |
|
|
|
2 |
A' |
1501 |
1471 |
2.66 |
|
|
|
3 |
A' |
1434 |
1406 |
5.49 |
|
|
|
4 |
A' |
1270 |
1245 |
162.84 |
|
|
|
5 |
A' |
1159 |
1136 |
264.31 |
|
|
|
6 |
A' |
1093 |
1072 |
76.91 |
|
|
|
7 |
A' |
815 |
799 |
16.20 |
|
|
|
8 |
A' |
640 |
628 |
25.98 |
|
|
|
9 |
A' |
526 |
515 |
6.79 |
|
|
|
10 |
A' |
395 |
387 |
0.52 |
|
|
|
11 |
A' |
211 |
206 |
2.59 |
|
|
|
12 |
A" |
3071 |
3011 |
28.32 |
|
|
|
13 |
A" |
1299 |
1274 |
99.97 |
|
|
|
14 |
A" |
1189 |
1166 |
88.54 |
|
|
|
15 |
A" |
968 |
949 |
73.53 |
|
|
|
16 |
A" |
509 |
499 |
1.18 |
|
|
|
17 |
A" |
341 |
334 |
1.09 |
|
|
|
18 |
A" |
107 |
105 |
4.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9770.0 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9578.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.746 |
|
|
|
2 |
C |
-0.055 |
|
|
|
3 |
F |
-0.256 |
|
|
|
4 |
F |
-0.245 |
|
|
|
5 |
F |
-0.245 |
|
|
|
6 |
F |
-0.277 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.077 |
1.347 |
0.000 |
1.725 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.298 |
-2.690 |
0.000 |
y |
-2.690 |
-32.105 |
0.000 |
z |
0.000 |
0.000 |
-30.703 |
|
Traceless |
| x | y | z |
x |
0.105 |
-2.690 |
0.000 |
y |
-2.690 |
-1.104 |
0.000 |
z |
0.000 |
0.000 |
0.999 |
|
Polar |
3z2-r2 | 1.998 |
x2-y2 | 0.806 |
xy | -2.690 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.610 |
0.016 |
0.000 |
y |
0.016 |
3.678 |
0.000 |
z |
0.000 |
0.000 |
3.588 |
<r2> (average value of r
2) Å
2
<r2> |
135.057 |
(<r2>)1/2 |
11.621 |