Vibrational Frequencies calculated at B97D3/3-21G*
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 |
3082 |
3082 |
7.43 |
91.80 |
0.09 |
0.16 |
2 |
A1 |
1480 |
1480 |
0.25 |
15.27 |
0.74 |
0.85 |
3 |
A1 |
649 |
649 |
13.81 |
14.08 |
0.12 |
0.21 |
4 |
A1 |
275 |
275 |
0.42 |
9.41 |
0.52 |
0.69 |
5 |
A2 |
1188 |
1188 |
0.00 |
15.21 |
0.75 |
0.86 |
6 |
B1 |
3164 |
3164 |
0.56 |
59.17 |
0.75 |
0.86 |
7 |
B1 |
895 |
895 |
3.90 |
4.08 |
0.75 |
0.86 |
8 |
B2 |
1297 |
1297 |
31.31 |
6.55 |
0.75 |
0.86 |
9 |
B2 |
622 |
622 |
174.70 |
3.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6325.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6325.9 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 B97D3/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.588 |
|
|
|
2 |
H |
0.293 |
|
|
|
3 |
H |
0.293 |
|
|
|
4 |
Cl |
0.001 |
|
|
|
5 |
Cl |
0.001 |
|
|
|
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 |
1.887 |
1.887 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.201 |
0.000 |
0.000 |
y |
0.000 |
-34.011 |
0.000 |
z |
0.000 |
0.000 |
-29.483 |
|
Traceless |
| x | y | z |
x |
0.546 |
0.000 |
0.000 |
y |
0.000 |
-3.669 |
0.000 |
z |
0.000 |
0.000 |
3.123 |
|
Polar |
3z2-r2 | 6.246 |
x2-y2 | 2.810 |
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 |
2.810 |
0.000 |
0.000 |
y |
0.000 |
6.438 |
0.000 |
z |
0.000 |
0.000 |
3.674 |
<r2> (average value of r
2) Å
2
<r2> |
107.853 |
(<r2>)1/2 |
10.385 |