Vibrational Frequencies calculated at B1B95/6-311G**
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' |
1997 |
1918 |
234.64 |
|
|
|
2 |
A' |
1366 |
1312 |
91.95 |
|
|
|
3 |
A' |
1283 |
1232 |
349.30 |
|
|
|
4 |
A' |
1128 |
1083 |
299.77 |
|
|
|
5 |
A' |
824 |
791 |
6.66 |
|
|
|
6 |
A' |
702 |
674 |
49.69 |
|
|
|
7 |
A' |
596 |
573 |
1.79 |
|
|
|
8 |
A' |
428 |
411 |
2.13 |
|
|
|
9 |
A' |
385 |
369 |
0.08 |
|
|
|
10 |
A' |
217 |
209 |
4.11 |
|
|
|
11 |
A" |
1228 |
1179 |
308.28 |
|
|
|
12 |
A" |
777 |
746 |
17.45 |
|
|
|
13 |
A" |
519 |
499 |
8.34 |
|
|
|
14 |
A" |
233 |
224 |
6.27 |
|
|
|
15 |
A" |
37 |
36 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5860.2 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 5626.3 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 B1B95/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.597 |
|
|
|
2 |
C |
0.339 |
|
|
|
3 |
O |
-0.232 |
|
|
|
4 |
F |
-0.169 |
|
|
|
5 |
F |
-0.182 |
|
|
|
6 |
F |
-0.182 |
|
|
|
7 |
F |
-0.171 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.551 |
0.300 |
0.000 |
0.627 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.606 |
-1.166 |
0.000 |
y |
-1.166 |
-37.671 |
0.000 |
z |
0.000 |
0.000 |
-34.637 |
|
Traceless |
| x | y | z |
x |
-2.452 |
-1.166 |
0.000 |
y |
-1.166 |
-1.049 |
0.000 |
z |
0.000 |
0.000 |
3.502 |
|
Polar |
3z2-r2 | 7.003 |
x2-y2 | -0.935 |
xy | -1.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.122 |
0.202 |
0.000 |
y |
0.202 |
3.454 |
0.000 |
z |
0.000 |
0.000 |
2.805 |
<r2> (average value of r
2) Å
2
<r2> |
161.513 |
(<r2>)1/2 |
12.709 |