Vibrational Frequencies calculated at B1B95/cc-pVTZ
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 |
3008 |
7.36 |
100.93 |
0.06 |
0.11 |
2 |
A1 |
1464 |
1401 |
0.11 |
7.88 |
0.75 |
0.85 |
3 |
A1 |
729 |
697 |
12.90 |
12.07 |
0.09 |
0.16 |
4 |
A1 |
282 |
270 |
0.53 |
5.48 |
0.52 |
0.68 |
5 |
A2 |
1178 |
1128 |
0.00 |
4.45 |
0.75 |
0.86 |
6 |
B1 |
3221 |
3082 |
0.00 |
51.01 |
0.75 |
0.86 |
7 |
B1 |
904 |
866 |
1.40 |
1.30 |
0.75 |
0.86 |
8 |
B2 |
1287 |
1232 |
37.55 |
1.02 |
0.75 |
0.86 |
9 |
B2 |
765 |
732 |
143.82 |
4.41 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6486.2 cm
-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 6208.0 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 B1B95/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.108 |
|
|
|
2 |
H |
0.158 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
Cl |
-0.104 |
|
|
|
5 |
Cl |
-0.104 |
|
|
|
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 |
1.680 |
1.680 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.020 |
0.000 |
0.000 |
y |
0.000 |
-33.533 |
0.000 |
z |
0.000 |
0.000 |
-29.462 |
|
Traceless |
| x | y | z |
x |
0.477 |
0.000 |
0.000 |
y |
0.000 |
-3.292 |
0.000 |
z |
0.000 |
0.000 |
2.815 |
|
Polar |
3z2-r2 | 5.629 |
x2-y2 | 2.513 |
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 |
3.833 |
0.000 |
0.000 |
y |
0.000 |
7.092 |
0.000 |
z |
0.000 |
0.000 |
4.673 |
<r2> (average value of r
2) Å
2
<r2> |
103.474 |
(<r2>)1/2 |
10.172 |