Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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' |
3133 |
3133 |
4.71 |
75.52 |
0.07 |
0.13 |
2 |
A' |
1474 |
1474 |
5.06 |
7.79 |
0.75 |
0.86 |
3 |
A' |
1318 |
1318 |
12.15 |
2.21 |
0.59 |
0.74 |
4 |
A' |
1079 |
1079 |
12.40 |
1.98 |
0.23 |
0.37 |
5 |
A' |
825 |
825 |
35.90 |
19.47 |
0.43 |
0.61 |
6 |
A' |
763 |
763 |
134.15 |
0.90 |
0.07 |
0.12 |
7 |
A' |
557 |
557 |
19.28 |
10.01 |
0.06 |
0.12 |
8 |
A' |
384 |
384 |
2.00 |
9.21 |
0.14 |
0.24 |
9 |
A' |
311 |
311 |
0.93 |
3.09 |
0.74 |
0.85 |
10 |
A' |
242 |
242 |
0.03 |
2.27 |
0.68 |
0.81 |
11 |
A' |
153 |
153 |
0.58 |
0.55 |
0.64 |
0.78 |
12 |
A" |
3206 |
3206 |
0.23 |
48.76 |
0.75 |
0.86 |
13 |
A" |
1236 |
1236 |
11.73 |
3.65 |
0.75 |
0.86 |
14 |
A" |
980 |
980 |
49.30 |
1.06 |
0.75 |
0.86 |
15 |
A" |
731 |
731 |
93.58 |
5.17 |
0.75 |
0.86 |
16 |
A" |
337 |
337 |
1.12 |
1.77 |
0.75 |
0.86 |
17 |
A" |
245 |
245 |
0.84 |
1.51 |
0.75 |
0.86 |
18 |
A" |
111 |
111 |
1.11 |
0.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8542.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8542.5 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 B2PLYP=FULLultrafine/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.113 |
|
|
|
2 |
C |
-0.204 |
|
|
|
3 |
Cl |
-0.116 |
|
|
|
4 |
Cl |
-0.074 |
|
|
|
5 |
Cl |
-0.056 |
|
|
|
6 |
Cl |
-0.056 |
|
|
|
7 |
H |
0.196 |
|
|
|
8 |
H |
0.196 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.739 |
1.261 |
0.000 |
1.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-62.915 |
-2.785 |
-0.013 |
y |
-2.785 |
-61.984 |
0.009 |
z |
-0.013 |
0.009 |
-61.479 |
|
Traceless |
| x | y | z |
x |
-1.184 |
-2.785 |
-0.013 |
y |
-2.785 |
0.213 |
0.009 |
z |
-0.013 |
0.009 |
0.970 |
|
Polar |
3z2-r2 | 1.941 |
x2-y2 | -0.931 |
xy | -2.785 |
xz | -0.013 |
yz | 0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.430 |
1.192 |
0.000 |
y |
1.192 |
10.895 |
0.001 |
z |
0.000 |
0.001 |
9.650 |
<r2> (average value of r
2) Å
2
<r2> |
341.141 |
(<r2>)1/2 |
18.470 |