Vibrational Frequencies calculated at PBEPBE/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' |
3152 |
3124 |
7.82 |
|
|
|
2 |
A' |
3079 |
3051 |
10.77 |
|
|
|
3 |
A' |
3063 |
3036 |
2.44 |
|
|
|
4 |
A' |
2965 |
2938 |
18.45 |
|
|
|
5 |
A' |
1653 |
1638 |
23.85 |
|
|
|
6 |
A' |
1432 |
1419 |
5.81 |
|
|
|
7 |
A' |
1362 |
1350 |
5.78 |
|
|
|
8 |
A' |
1301 |
1289 |
34.95 |
|
|
|
9 |
A' |
1215 |
1204 |
0.96 |
|
|
|
10 |
A' |
1061 |
1051 |
2.15 |
|
|
|
11 |
A' |
923 |
914 |
24.39 |
|
|
|
12 |
A' |
734 |
727 |
56.34 |
|
|
|
13 |
A' |
549 |
544 |
1.65 |
|
|
|
14 |
A' |
217 |
215 |
0.88 |
|
|
|
15 |
A" |
3014 |
2986 |
14.81 |
|
|
|
16 |
A" |
1434 |
1421 |
9.80 |
|
|
|
17 |
A" |
1018 |
1009 |
0.50 |
|
|
|
18 |
A" |
904 |
895 |
0.92 |
|
|
|
19 |
A" |
682 |
676 |
58.93 |
|
|
|
20 |
A" |
393 |
390 |
2.12 |
|
|
|
21 |
A" |
111 |
110 |
0.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15130.8 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 14993.2 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 PBEPBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.222 |
|
|
|
2 |
C |
-0.107 |
|
|
|
3 |
C |
-0.325 |
|
|
|
4 |
Cl |
-0.067 |
|
|
|
5 |
H |
0.174 |
|
|
|
6 |
H |
0.125 |
|
|
|
7 |
H |
0.147 |
|
|
|
8 |
H |
0.138 |
|
|
|
9 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.763 |
0.378 |
0.000 |
1.804 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.926 |
0.120 |
0.000 |
y |
0.120 |
-29.529 |
0.000 |
z |
0.000 |
0.000 |
-33.674 |
|
Traceless |
| x | y | z |
x |
0.676 |
0.120 |
0.000 |
y |
0.120 |
2.771 |
0.000 |
z |
0.000 |
0.000 |
-3.446 |
|
Polar |
3z2-r2 | -6.893 |
x2-y2 | -1.397 |
xy | 0.120 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.691 |
0.262 |
0.000 |
y |
0.262 |
6.568 |
0.000 |
z |
0.000 |
0.000 |
3.962 |
<r2> (average value of r
2) Å
2
<r2> |
121.705 |
(<r2>)1/2 |
11.032 |