Vibrational Frequencies calculated at B3LYP/CEP-121G*
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' |
3130 |
3034 |
29.99 |
40.27 |
0.70 |
0.83 |
2 |
A' |
3077 |
2983 |
46.38 |
127.47 |
0.28 |
0.44 |
3 |
A' |
3042 |
2949 |
5.54 |
124.36 |
0.01 |
0.03 |
4 |
A' |
1493 |
1447 |
4.67 |
9.97 |
0.75 |
0.86 |
5 |
A' |
1440 |
1396 |
67.14 |
2.58 |
0.51 |
0.67 |
6 |
A' |
1384 |
1342 |
10.80 |
1.40 |
0.75 |
0.86 |
7 |
A' |
1153 |
1118 |
35.83 |
1.72 |
0.04 |
0.08 |
8 |
A' |
1125 |
1090 |
104.04 |
4.84 |
0.74 |
0.85 |
9 |
A' |
858 |
831 |
8.85 |
7.39 |
0.22 |
0.36 |
10 |
A' |
553 |
536 |
6.35 |
1.03 |
0.49 |
0.65 |
11 |
A' |
452 |
438 |
12.56 |
1.19 |
0.62 |
0.76 |
12 |
A" |
3123 |
3027 |
20.06 |
59.02 |
0.75 |
0.86 |
13 |
A" |
1494 |
1448 |
0.67 |
8.35 |
0.75 |
0.86 |
14 |
A" |
1391 |
1349 |
28.68 |
9.19 |
0.75 |
0.86 |
15 |
A" |
1139 |
1104 |
141.33 |
2.82 |
0.75 |
0.86 |
16 |
A" |
941 |
912 |
83.90 |
5.20 |
0.75 |
0.86 |
17 |
A" |
372 |
360 |
0.10 |
0.35 |
0.75 |
0.86 |
18 |
A" |
233 |
225 |
0.08 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13198.7 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 12794.8 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 B3LYP/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.367 |
|
|
|
2 |
C |
-0.546 |
|
|
|
3 |
H |
0.128 |
|
|
|
4 |
F |
-0.247 |
|
|
|
5 |
F |
-0.247 |
|
|
|
6 |
H |
0.187 |
|
|
|
7 |
H |
0.179 |
|
|
|
8 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.345 |
2.298 |
0.000 |
2.323 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.503 |
0.545 |
0.000 |
y |
0.545 |
-22.897 |
0.000 |
z |
0.000 |
0.000 |
-25.420 |
|
Traceless |
| x | y | z |
x |
2.655 |
0.545 |
0.000 |
y |
0.545 |
0.565 |
0.000 |
z |
0.000 |
0.000 |
-3.220 |
|
Polar |
3z2-r2 | -6.441 |
x2-y2 | 1.393 |
xy | 0.545 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.845 |
-0.085 |
0.000 |
y |
-0.085 |
3.860 |
0.000 |
z |
0.000 |
0.000 |
3.848 |
<r2> (average value of r
2) Å
2
<r2> |
62.193 |
(<r2>)1/2 |
7.886 |