Vibrational Frequencies calculated at B2PLYP/6-31G**
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' |
3202 |
3202 |
15.01 |
42.35 |
0.74 |
0.85 |
2 |
A' |
3121 |
3121 |
52.83 |
107.15 |
0.24 |
0.39 |
3 |
A' |
3107 |
3107 |
4.47 |
86.11 |
0.02 |
0.04 |
4 |
A' |
1524 |
1524 |
4.12 |
15.20 |
0.75 |
0.86 |
5 |
A' |
1474 |
1474 |
69.52 |
3.17 |
0.69 |
0.82 |
6 |
A' |
1423 |
1423 |
6.31 |
1.14 |
0.75 |
0.85 |
7 |
A' |
1187 |
1187 |
38.91 |
1.70 |
0.05 |
0.09 |
8 |
A' |
1167 |
1167 |
82.07 |
5.13 |
0.75 |
0.86 |
9 |
A' |
891 |
891 |
7.89 |
6.63 |
0.23 |
0.37 |
10 |
A' |
568 |
568 |
6.36 |
0.82 |
0.51 |
0.68 |
11 |
A' |
465 |
465 |
12.21 |
1.01 |
0.65 |
0.79 |
12 |
A" |
3198 |
3198 |
11.77 |
52.96 |
0.75 |
0.86 |
13 |
A" |
1526 |
1526 |
0.02 |
10.86 |
0.75 |
0.86 |
14 |
A" |
1434 |
1434 |
37.30 |
9.60 |
0.75 |
0.86 |
15 |
A" |
1189 |
1189 |
128.42 |
2.98 |
0.75 |
0.86 |
16 |
A" |
983 |
983 |
53.35 |
5.09 |
0.75 |
0.86 |
17 |
A" |
382 |
382 |
0.06 |
0.24 |
0.75 |
0.86 |
18 |
A" |
256 |
256 |
0.08 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13547.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13547.8 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 B2PLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.520 |
|
|
|
2 |
C |
-0.383 |
|
|
|
3 |
H |
0.086 |
|
|
|
4 |
F |
-0.310 |
|
|
|
5 |
F |
-0.310 |
|
|
|
6 |
H |
0.141 |
|
|
|
7 |
H |
0.127 |
|
|
|
8 |
H |
0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.318 |
1.978 |
0.000 |
2.003 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.375 |
0.516 |
0.005 |
y |
0.516 |
-22.476 |
-0.009 |
z |
0.005 |
-0.009 |
-24.686 |
|
Traceless |
| x | y | z |
x |
2.207 |
0.516 |
0.005 |
y |
0.516 |
0.554 |
-0.009 |
z |
0.005 |
-0.009 |
-2.760 |
|
Polar |
3z2-r2 | -5.521 |
x2-y2 | 1.102 |
xy | 0.516 |
xz | 0.005 |
yz | -0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.451 |
-0.060 |
-0.000 |
y |
-0.060 |
3.429 |
0.002 |
z |
-0.000 |
0.002 |
3.455 |
<r2> (average value of r
2) Å
2
<r2> |
71.937 |
(<r2>)1/2 |
8.482 |