Vibrational Frequencies calculated at BLYP/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' |
3124 |
3100 |
1.45 |
|
|
|
2 |
A' |
3101 |
3078 |
14.75 |
|
|
|
3 |
A' |
1360 |
1350 |
13.69 |
|
|
|
4 |
A' |
1221 |
1211 |
4.00 |
|
|
|
5 |
A' |
1067 |
1059 |
53.40 |
|
|
|
6 |
A' |
990 |
983 |
62.60 |
|
|
|
7 |
A' |
708 |
702 |
40.71 |
|
|
|
8 |
A' |
496 |
493 |
10.20 |
|
|
|
9 |
A' |
358 |
355 |
23.99 |
|
|
|
10 |
A' |
315 |
313 |
8.55 |
|
|
|
11 |
A' |
226 |
224 |
0.48 |
|
|
|
12 |
A" |
1324 |
1314 |
4.03 |
|
|
|
13 |
A" |
1193 |
1184 |
17.03 |
|
|
|
14 |
A" |
1010 |
1002 |
111.95 |
|
|
|
15 |
A" |
683 |
678 |
151.93 |
|
|
|
16 |
A" |
350 |
347 |
6.85 |
|
|
|
17 |
A" |
168 |
167 |
1.83 |
|
|
|
18 |
A" |
69 |
68 |
0.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8881.4 cm
-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 8813.9 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 BLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.476 |
|
|
|
2 |
C |
0.447 |
|
|
|
3 |
H |
0.254 |
|
|
|
4 |
H |
0.174 |
|
|
|
5 |
Cl |
0.058 |
|
|
|
6 |
Cl |
0.058 |
|
|
|
7 |
F |
-0.257 |
|
|
|
8 |
F |
-0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.033 |
-0.018 |
0.000 |
0.037 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.620 |
-1.229 |
0.000 |
y |
-1.229 |
-52.062 |
0.000 |
z |
0.000 |
0.000 |
-51.294 |
|
Traceless |
| x | y | z |
x |
8.058 |
-1.229 |
0.000 |
y |
-1.229 |
-4.605 |
0.000 |
z |
0.000 |
0.000 |
-3.453 |
|
Polar |
3z2-r2 | -6.905 |
x2-y2 | 8.442 |
xy | -1.229 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.969 |
0.272 |
0.000 |
y |
0.272 |
5.982 |
0.000 |
z |
0.000 |
0.000 |
8.600 |
<r2> (average value of r
2) Å
2
<r2> |
260.923 |
(<r2>)1/2 |
16.153 |