Vibrational Frequencies calculated at BLYP/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3029 |
3034 |
9.20 |
110.14 |
0.07 |
0.13 |
2 |
A1 |
1383 |
1385 |
0.15 |
10.68 |
0.74 |
0.85 |
3 |
A1 |
661 |
662 |
13.34 |
12.76 |
0.10 |
0.19 |
4 |
A1 |
265 |
266 |
0.39 |
8.98 |
0.54 |
0.70 |
5 |
A2 |
1104 |
1106 |
0.00 |
9.64 |
0.75 |
0.86 |
6 |
B1 |
3116 |
3121 |
0.56 |
62.41 |
0.75 |
0.86 |
7 |
B1 |
855 |
856 |
1.53 |
3.24 |
0.75 |
0.86 |
8 |
B2 |
1217 |
1219 |
42.71 |
2.83 |
0.75 |
0.86 |
9 |
B2 |
663 |
664 |
169.27 |
3.84 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6146.3 cm
-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 6156.1 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.055 |
|
|
|
2 |
H |
0.104 |
|
|
|
3 |
H |
0.104 |
|
|
|
4 |
Cl |
-0.077 |
|
|
|
5 |
Cl |
-0.077 |
|
|
|
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 |
1.646 |
1.646 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.068 |
0.000 |
0.000 |
y |
0.000 |
-33.380 |
0.000 |
z |
0.000 |
0.000 |
-29.524 |
|
Traceless |
| x | y | z |
x |
0.384 |
0.000 |
0.000 |
y |
0.000 |
-3.084 |
0.000 |
z |
0.000 |
0.000 |
2.700 |
|
Polar |
3z2-r2 | 5.400 |
x2-y2 | 2.312 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.001 |
0.000 |
0.000 |
y |
0.000 |
6.745 |
0.000 |
z |
0.000 |
0.000 |
3.962 |
<r2> (average value of r
2) Å
2
<r2> |
108.638 |
(<r2>)1/2 |
10.423 |