Vibrational Frequencies calculated at B2PLYP/STO-3G
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' |
3231 |
3231 |
16.24 |
|
|
|
2 |
A' |
1448 |
1448 |
42.52 |
|
|
|
3 |
A' |
1315 |
1315 |
68.77 |
|
|
|
4 |
A' |
1199 |
1199 |
28.01 |
|
|
|
5 |
A' |
1169 |
1169 |
72.90 |
|
|
|
6 |
A' |
828 |
828 |
5.40 |
|
|
|
7 |
A' |
667 |
667 |
22.69 |
|
|
|
8 |
A' |
529 |
529 |
13.95 |
|
|
|
9 |
A' |
458 |
458 |
6.86 |
|
|
|
10 |
A' |
311 |
311 |
0.08 |
|
|
|
11 |
A' |
198 |
198 |
1.27 |
|
|
|
12 |
A" |
1466 |
1466 |
11.97 |
|
|
|
13 |
A" |
1338 |
1338 |
107.41 |
|
|
|
14 |
A" |
1251 |
1251 |
30.54 |
|
|
|
15 |
A" |
526 |
526 |
1.67 |
|
|
|
16 |
A" |
363 |
363 |
1.20 |
|
|
|
17 |
A" |
159 |
159 |
0.84 |
|
|
|
18 |
A" |
13 |
13 |
0.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8233.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8233.6 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 B2PLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.302 |
|
|
|
2 |
C |
0.139 |
|
|
|
3 |
F |
-0.102 |
|
|
|
4 |
F |
-0.105 |
|
|
|
5 |
F |
-0.105 |
|
|
|
6 |
F |
-0.099 |
|
|
|
7 |
F |
-0.099 |
|
|
|
8 |
H |
0.070 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.851 |
-0.019 |
0.000 |
0.851 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.376 |
-0.499 |
0.000 |
y |
-0.499 |
-32.993 |
0.000 |
z |
0.000 |
0.000 |
-33.065 |
|
Traceless |
| x | y | z |
x |
2.653 |
-0.499 |
0.000 |
y |
-0.499 |
-1.273 |
0.000 |
z |
0.000 |
0.000 |
-1.380 |
|
Polar |
3z2-r2 | -2.761 |
x2-y2 | 2.617 |
xy | -0.499 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.074 |
0.035 |
0.000 |
y |
0.035 |
2.286 |
0.000 |
z |
0.000 |
0.000 |
2.376 |
<r2> (average value of r
2) Å
2
<r2> |
180.762 |
(<r2>)1/2 |
13.445 |