Vibrational Frequencies calculated at B2PLYP/daug-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 |
3153 |
3153 |
16.00 |
30.26 |
0.65 |
0.79 |
2 |
A |
3119 |
3119 |
17.90 |
89.19 |
0.27 |
0.43 |
3 |
A |
3088 |
3088 |
15.06 |
124.41 |
0.05 |
0.10 |
4 |
A |
1510 |
1510 |
5.91 |
3.57 |
0.74 |
0.85 |
5 |
A |
1461 |
1461 |
11.07 |
1.34 |
0.56 |
0.71 |
6 |
A |
1404 |
1404 |
15.18 |
2.21 |
0.74 |
0.85 |
7 |
A |
1351 |
1351 |
11.30 |
1.35 |
0.75 |
0.86 |
8 |
A |
1274 |
1274 |
12.03 |
3.44 |
0.66 |
0.79 |
9 |
A |
1158 |
1158 |
83.62 |
4.11 |
0.56 |
0.72 |
10 |
A |
1142 |
1142 |
6.67 |
1.89 |
0.20 |
0.33 |
11 |
A |
1099 |
1099 |
269.04 |
0.50 |
0.46 |
0.63 |
12 |
A |
1079 |
1079 |
27.54 |
7.27 |
0.37 |
0.54 |
13 |
A |
913 |
913 |
39.32 |
4.76 |
0.22 |
0.36 |
14 |
A |
576 |
576 |
3.63 |
2.10 |
0.21 |
0.35 |
15 |
A |
478 |
478 |
19.36 |
0.54 |
0.72 |
0.84 |
16 |
A |
426 |
426 |
4.88 |
1.40 |
0.39 |
0.56 |
17 |
A |
245 |
245 |
8.35 |
0.07 |
0.48 |
0.65 |
18 |
A |
117 |
117 |
8.45 |
0.04 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 11795.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11795.5 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 B2PLYP/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.248 |
|
|
|
2 |
C |
1.117 |
|
|
|
3 |
F |
-0.846 |
|
|
|
4 |
F |
-0.727 |
|
|
|
5 |
F |
-0.751 |
|
|
|
6 |
H |
0.372 |
|
|
|
7 |
H |
0.451 |
|
|
|
8 |
H |
0.633 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.296 |
-1.506 |
0.374 |
1.579 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.969 |
1.731 |
1.592 |
y |
1.731 |
-28.332 |
0.533 |
z |
1.592 |
0.533 |
-25.098 |
|
Traceless |
| x | y | z |
x |
-6.254 |
1.731 |
1.592 |
y |
1.731 |
0.702 |
0.533 |
z |
1.592 |
0.533 |
5.552 |
|
Polar |
3z2-r2 | 11.104 |
x2-y2 | -4.637 |
xy | 1.731 |
xz | 1.592 |
yz | 0.533 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.693 |
-0.055 |
-0.018 |
y |
-0.055 |
4.518 |
0.058 |
z |
-0.018 |
0.058 |
4.243 |
<r2> (average value of r
2) Å
2
<r2> |
111.863 |
(<r2>)1/2 |
10.577 |