Vibrational Frequencies calculated at B3LYP/cc-pVQZ
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 |
3117 |
3019 |
6.16 |
99.99 |
0.05 |
0.10 |
2 |
A1 |
1462 |
1416 |
0.06 |
7.23 |
0.72 |
0.84 |
3 |
A1 |
701 |
679 |
11.95 |
14.29 |
0.08 |
0.15 |
4 |
A1 |
279 |
270 |
0.42 |
5.14 |
0.46 |
0.63 |
5 |
A2 |
1171 |
1135 |
0.00 |
2.68 |
0.75 |
0.86 |
6 |
B1 |
3194 |
3094 |
0.08 |
49.01 |
0.75 |
0.86 |
7 |
B1 |
901 |
873 |
1.33 |
0.87 |
0.75 |
0.86 |
8 |
B2 |
1287 |
1246 |
38.78 |
0.32 |
0.75 |
0.86 |
9 |
B2 |
720 |
698 |
148.40 |
4.46 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6415.5 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 6215.3 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 B3LYP/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.162 |
|
|
|
2 |
H |
0.154 |
|
|
|
3 |
H |
0.154 |
|
|
|
4 |
Cl |
-0.073 |
|
|
|
5 |
Cl |
-0.073 |
|
|
|
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 |
1.673 |
1.673 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.446 |
0.000 |
0.000 |
y |
0.000 |
-34.042 |
0.000 |
z |
0.000 |
0.000 |
-29.865 |
|
Traceless |
| x | y | z |
x |
0.508 |
0.000 |
0.000 |
y |
0.000 |
-3.386 |
0.000 |
z |
0.000 |
0.000 |
2.879 |
|
Polar |
3z2-r2 | 5.758 |
x2-y2 | 2.596 |
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 |
4.514 |
0.000 |
0.000 |
y |
0.000 |
7.827 |
0.000 |
z |
0.000 |
0.000 |
5.269 |
<r2> (average value of r
2) Å
2
<r2> |
105.493 |
(<r2>)1/2 |
10.271 |