Vibrational Frequencies calculated at PBEPBE/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 |
A' |
2850 |
2830 |
65.07 |
|
|
|
2 |
A' |
1794 |
1781 |
92.45 |
|
|
|
3 |
A' |
1354 |
1345 |
26.03 |
|
|
|
4 |
A' |
1246 |
1238 |
129.38 |
|
|
|
5 |
A' |
1135 |
1127 |
187.75 |
|
|
|
6 |
A' |
809 |
803 |
36.02 |
|
|
|
7 |
A' |
680 |
675 |
30.86 |
|
|
|
8 |
A' |
501 |
497 |
13.34 |
|
|
|
9 |
A' |
408 |
405 |
3.83 |
|
|
|
10 |
A' |
238 |
237 |
5.16 |
|
|
|
11 |
A" |
1111 |
1104 |
258.02 |
|
|
|
12 |
A" |
935 |
929 |
21.71 |
|
|
|
13 |
A" |
506 |
502 |
0.47 |
|
|
|
14 |
A" |
289 |
287 |
0.88 |
|
|
|
15 |
A" |
74 |
73 |
10.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6963.9 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 6915.8 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.427 |
|
|
|
2 |
C |
0.058 |
|
|
|
3 |
O |
-0.162 |
|
|
|
4 |
F |
-0.111 |
|
|
|
5 |
F |
-0.136 |
|
|
|
6 |
F |
-0.136 |
|
|
|
7 |
H |
0.059 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.500 |
0.202 |
0.000 |
1.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.695 |
-2.415 |
0.000 |
y |
-2.415 |
-35.453 |
0.000 |
z |
0.000 |
0.000 |
-31.505 |
|
Traceless |
| x | y | z |
x |
2.784 |
-2.415 |
0.000 |
y |
-2.415 |
-4.353 |
0.000 |
z |
0.000 |
0.000 |
1.569 |
|
Polar |
3z2-r2 | 3.137 |
x2-y2 | 4.758 |
xy | -2.415 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.501 |
0.308 |
0.000 |
y |
0.308 |
4.816 |
0.000 |
z |
0.000 |
0.000 |
3.466 |
<r2> (average value of r
2) Å
2
<r2> |
129.698 |
(<r2>)1/2 |
11.389 |