Vibrational Frequencies calculated at B3LYP/6-311G**
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' |
3111 |
3008 |
39.54 |
|
|
|
2 |
A' |
3105 |
3002 |
52.83 |
|
|
|
3 |
A' |
3036 |
2935 |
9.91 |
|
|
|
4 |
A' |
3031 |
2930 |
28.05 |
|
|
|
5 |
A' |
1511 |
1460 |
7.58 |
|
|
|
6 |
A' |
1490 |
1440 |
6.85 |
|
|
|
7 |
A' |
1419 |
1372 |
16.72 |
|
|
|
8 |
A' |
1378 |
1332 |
11.80 |
|
|
|
9 |
A' |
1198 |
1158 |
9.18 |
|
|
|
10 |
A' |
1149 |
1111 |
46.19 |
|
|
|
11 |
A' |
940 |
909 |
49.45 |
|
|
|
12 |
A' |
820 |
792 |
12.21 |
|
|
|
13 |
A' |
475 |
460 |
3.19 |
|
|
|
14 |
A' |
351 |
339 |
0.98 |
|
|
|
15 |
A' |
253 |
245 |
0.15 |
|
|
|
16 |
A" |
3108 |
3005 |
19.41 |
|
|
|
17 |
A" |
3097 |
2994 |
0.11 |
|
|
|
18 |
A" |
3031 |
2930 |
14.64 |
|
|
|
19 |
A" |
1488 |
1439 |
0.00 |
|
|
|
20 |
A" |
1479 |
1430 |
0.08 |
|
|
|
21 |
A" |
1411 |
1364 |
30.51 |
|
|
|
22 |
A" |
1375 |
1329 |
3.48 |
|
|
|
23 |
A" |
1159 |
1120 |
15.26 |
|
|
|
24 |
A" |
943 |
912 |
0.30 |
|
|
|
25 |
A" |
932 |
901 |
0.15 |
|
|
|
26 |
A" |
405 |
392 |
7.45 |
|
|
|
27 |
A" |
214 |
207 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20952.9 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 20257.2 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.125 |
|
|
|
2 |
F |
-0.299 |
|
|
|
3 |
H |
0.098 |
|
|
|
4 |
C |
-0.296 |
|
|
|
5 |
C |
-0.296 |
|
|
|
6 |
H |
0.103 |
|
|
|
7 |
H |
0.103 |
|
|
|
8 |
H |
0.120 |
|
|
|
9 |
H |
0.120 |
|
|
|
10 |
H |
0.111 |
|
|
|
11 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.502 |
-1.156 |
0.000 |
1.896 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.120 |
1.545 |
0.000 |
y |
1.545 |
-26.647 |
0.000 |
z |
0.000 |
0.000 |
-24.933 |
|
Traceless |
| x | y | z |
x |
-0.330 |
1.545 |
0.000 |
y |
1.545 |
-1.121 |
0.000 |
z |
0.000 |
0.000 |
1.450 |
|
Polar |
3z2-r2 | 2.901 |
x2-y2 | 0.528 |
xy | 1.545 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.141 |
-0.031 |
0.000 |
y |
-0.031 |
5.226 |
0.000 |
z |
0.000 |
0.000 |
5.875 |
<r2> (average value of r
2) Å
2
<r2> |
86.219 |
(<r2>)1/2 |
9.285 |