Vibrational Frequencies calculated at B2PLYP/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 |
3143 |
3010 |
9.28 |
104.73 |
0.07 |
0.13 |
2 |
A1 |
1453 |
1391 |
0.06 |
9.97 |
0.75 |
0.85 |
3 |
A1 |
715 |
685 |
14.41 |
12.49 |
0.10 |
0.19 |
4 |
A1 |
284 |
272 |
0.51 |
7.42 |
0.55 |
0.71 |
5 |
A2 |
1170 |
1120 |
0.00 |
9.19 |
0.75 |
0.86 |
6 |
B1 |
3230 |
3094 |
0.18 |
60.27 |
0.75 |
0.86 |
7 |
B1 |
899 |
861 |
1.37 |
2.68 |
0.75 |
0.86 |
8 |
B2 |
1284 |
1230 |
45.77 |
1.90 |
0.75 |
0.86 |
9 |
B2 |
756 |
724 |
145.48 |
5.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6467.3 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 6193.7 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.071 |
|
|
|
2 |
H |
0.118 |
|
|
|
3 |
H |
0.118 |
|
|
|
4 |
Cl |
-0.082 |
|
|
|
5 |
Cl |
-0.082 |
|
|
|
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 |
1.709 |
1.709 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.166 |
0.000 |
0.000 |
y |
0.000 |
-33.691 |
0.000 |
z |
0.000 |
0.000 |
-29.612 |
|
Traceless |
| x | y | z |
x |
0.485 |
0.000 |
0.000 |
y |
0.000 |
-3.302 |
0.000 |
z |
0.000 |
0.000 |
2.817 |
|
Polar |
3z2-r2 | 5.633 |
x2-y2 | 2.524 |
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 |
2.911 |
0.000 |
0.000 |
y |
0.000 |
6.282 |
0.000 |
z |
0.000 |
0.000 |
3.849 |
<r2> (average value of r
2) Å
2
<r2> |
105.685 |
(<r2>)1/2 |
10.280 |