Vibrational Frequencies calculated at PBE1PBE/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 |
3199 |
3040 |
7.93 |
|
|
|
2 |
A |
3180 |
3022 |
9.25 |
|
|
|
3 |
A |
3145 |
2988 |
18.80 |
|
|
|
4 |
A |
3094 |
2940 |
4.84 |
|
|
|
5 |
A |
1513 |
1438 |
2.89 |
|
|
|
6 |
A |
1508 |
1433 |
4.55 |
|
|
|
7 |
A |
1446 |
1374 |
32.76 |
|
|
|
8 |
A |
1400 |
1331 |
11.98 |
|
|
|
9 |
A |
1338 |
1272 |
52.66 |
|
|
|
10 |
A |
1184 |
1125 |
131.35 |
|
|
|
11 |
A |
1153 |
1096 |
17.82 |
|
|
|
12 |
A |
1057 |
1004 |
24.98 |
|
|
|
13 |
A |
940 |
893 |
44.04 |
|
|
|
14 |
A |
696 |
661 |
70.20 |
|
|
|
15 |
A |
480 |
456 |
9.47 |
|
|
|
16 |
A |
381 |
363 |
2.09 |
|
|
|
17 |
A |
325 |
309 |
1.66 |
|
|
|
18 |
A |
267 |
254 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13152.4 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 12498.7 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.053 |
|
|
|
2 |
C |
-0.548 |
|
|
|
3 |
H |
0.209 |
|
|
|
4 |
F |
-0.269 |
|
|
|
5 |
Cl |
-0.060 |
|
|
|
6 |
H |
0.214 |
|
|
|
7 |
H |
0.202 |
|
|
|
8 |
H |
0.200 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.602 |
-1.295 |
0.926 |
2.258 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.505 |
-1.452 |
0.573 |
y |
-1.452 |
-31.188 |
0.448 |
z |
0.573 |
0.448 |
-29.062 |
|
Traceless |
| x | y | z |
x |
-0.380 |
-1.452 |
0.573 |
y |
-1.452 |
-1.405 |
0.448 |
z |
0.573 |
0.448 |
1.785 |
|
Polar |
3z2-r2 | 3.570 |
x2-y2 | 0.684 |
xy | -1.452 |
xz | 0.573 |
yz | 0.448 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.070 |
0.020 |
0.287 |
y |
0.020 |
4.108 |
0.058 |
z |
0.287 |
0.058 |
3.980 |
<r2> (average value of r
2) Å
2
<r2> |
105.115 |
(<r2>)1/2 |
10.253 |