Vibrational Frequencies calculated at BLYP/6-311G*
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' |
2989 |
2981 |
19.30 |
|
|
|
2 |
A' |
1466 |
1462 |
3.67 |
|
|
|
3 |
A' |
1402 |
1399 |
5.07 |
|
|
|
4 |
A' |
1230 |
1227 |
157.29 |
|
|
|
5 |
A' |
1085 |
1082 |
282.17 |
|
|
|
6 |
A' |
1036 |
1033 |
82.32 |
|
|
|
7 |
A' |
793 |
791 |
20.48 |
|
|
|
8 |
A' |
625 |
623 |
28.70 |
|
|
|
9 |
A' |
516 |
515 |
6.37 |
|
|
|
10 |
A' |
388 |
387 |
0.53 |
|
|
|
11 |
A' |
209 |
209 |
3.18 |
|
|
|
12 |
A" |
3045 |
3037 |
20.43 |
|
|
|
13 |
A" |
1266 |
1263 |
69.62 |
|
|
|
14 |
A" |
1146 |
1143 |
107.54 |
|
|
|
15 |
A" |
932 |
929 |
104.96 |
|
|
|
16 |
A" |
501 |
500 |
1.06 |
|
|
|
17 |
A" |
336 |
335 |
0.99 |
|
|
|
18 |
A" |
103 |
103 |
5.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9533.6 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 9509.8 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.551 |
|
|
|
2 |
C |
-0.191 |
|
|
|
3 |
F |
-0.192 |
|
|
|
4 |
F |
-0.178 |
|
|
|
5 |
F |
-0.178 |
|
|
|
6 |
F |
-0.230 |
|
|
|
7 |
H |
0.209 |
|
|
|
8 |
H |
0.209 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.206 |
1.473 |
0.000 |
1.904 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.465 |
-3.034 |
0.000 |
y |
-3.034 |
-33.378 |
0.000 |
z |
0.000 |
0.000 |
-31.683 |
|
Traceless |
| x | y | z |
x |
0.065 |
-3.034 |
0.000 |
y |
-3.034 |
-1.303 |
0.000 |
z |
0.000 |
0.000 |
1.238 |
|
Polar |
3z2-r2 | 2.476 |
x2-y2 | 0.912 |
xy | -3.034 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.660 |
0.029 |
0.000 |
y |
0.029 |
3.767 |
0.000 |
z |
0.000 |
0.000 |
3.606 |
<r2> (average value of r
2) Å
2
<r2> |
137.263 |
(<r2>)1/2 |
11.716 |