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 |
3156 |
2999 |
0.73 |
|
|
|
2 |
A |
1427 |
1356 |
12.51 |
|
|
|
3 |
A |
1327 |
1261 |
20.32 |
|
|
|
4 |
A |
1171 |
1112 |
213.36 |
|
|
|
5 |
A |
1105 |
1050 |
50.35 |
|
|
|
6 |
A |
850 |
807 |
91.16 |
|
|
|
7 |
A |
465 |
441 |
2.46 |
|
|
|
8 |
A |
315 |
300 |
1.22 |
|
|
|
9 |
A |
164 |
156 |
0.71 |
|
|
|
10 |
A |
81 |
77 |
0.65 |
|
|
|
11 |
B |
3168 |
3010 |
14.61 |
|
|
|
12 |
B |
1370 |
1302 |
7.64 |
|
|
|
13 |
B |
1258 |
1195 |
30.86 |
|
|
|
14 |
B |
1146 |
1089 |
24.77 |
|
|
|
15 |
B |
837 |
795 |
116.25 |
|
|
|
16 |
B |
439 |
417 |
11.11 |
|
|
|
17 |
B |
392 |
373 |
7.61 |
|
|
|
18 |
B |
335 |
319 |
12.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9501.7 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 9029.5 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 |
0.025 |
|
|
|
2 |
C |
0.025 |
|
|
|
3 |
H |
0.236 |
|
|
|
4 |
H |
0.236 |
|
|
|
5 |
F |
-0.256 |
|
|
|
6 |
F |
-0.256 |
|
|
|
7 |
Cl |
-0.005 |
|
|
|
8 |
Cl |
-0.005 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.014 |
0.014 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D ÅAn error occurred on the server when processing the URL. Please contact the system administrator.
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