Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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' |
3070 |
2962 |
28.62 |
|
|
|
2 |
A' |
1444 |
1393 |
0.39 |
|
|
|
3 |
A' |
1317 |
1271 |
150.09 |
|
|
|
4 |
A' |
1211 |
1168 |
177.30 |
|
|
|
5 |
A' |
1157 |
1117 |
108.55 |
|
|
|
6 |
A' |
873 |
843 |
38.31 |
|
|
|
7 |
A' |
726 |
701 |
31.24 |
|
|
|
8 |
A' |
579 |
558 |
13.10 |
|
|
|
9 |
A' |
522 |
503 |
6.46 |
|
|
|
10 |
A' |
360 |
347 |
0.03 |
|
|
|
11 |
A' |
239 |
231 |
3.15 |
|
|
|
12 |
A" |
1395 |
1346 |
11.88 |
|
|
|
13 |
A" |
1238 |
1194 |
333.32 |
|
|
|
14 |
A" |
1167 |
1126 |
81.99 |
|
|
|
15 |
A" |
584 |
563 |
0.56 |
|
|
|
16 |
A" |
413 |
398 |
0.84 |
|
|
|
17 |
A" |
203 |
196 |
1.96 |
|
|
|
18 |
A" |
64 |
62 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8279.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7989.8 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.214 |
|
|
|
2 |
C |
0.029 |
|
|
|
3 |
F |
-0.059 |
|
|
|
4 |
F |
-0.063 |
|
|
|
5 |
F |
-0.063 |
|
|
|
6 |
F |
-0.086 |
|
|
|
7 |
F |
-0.086 |
|
|
|
8 |
H |
0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.314 |
-0.055 |
0.000 |
1.315 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
166.168 |
(<r2>)1/2 |
12.891 |