Vibrational Frequencies calculated at B3LYP/cc-pV(T+d)Z
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 |
3169 |
3059 |
1.70 |
|
|
|
2 |
A1 |
1661 |
1604 |
78.60 |
|
|
|
3 |
A1 |
1406 |
1357 |
0.06 |
|
|
|
4 |
A1 |
597 |
576 |
15.34 |
|
|
|
5 |
A1 |
297 |
287 |
0.01 |
|
|
|
6 |
A2 |
696 |
672 |
0.00 |
|
|
|
7 |
B1 |
904 |
873 |
46.30 |
|
|
|
8 |
B1 |
479 |
462 |
4.96 |
|
|
|
9 |
B2 |
3263 |
3150 |
0.03 |
|
|
|
10 |
B2 |
1099 |
1061 |
86.25 |
|
|
|
11 |
B2 |
764 |
738 |
102.36 |
|
|
|
12 |
B2 |
379 |
366 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7356.5 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7102.0 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 B3LYP/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.239 |
|
|
|
2 |
C |
0.083 |
|
|
|
3 |
H |
0.144 |
|
|
|
4 |
H |
0.144 |
|
|
|
5 |
Cl |
-0.066 |
|
|
|
6 |
Cl |
-0.066 |
|
|
|
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 |
1.317 |
1.317 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.430 |
0.000 |
0.000 |
y |
0.000 |
-36.307 |
0.000 |
z |
0.000 |
0.000 |
-33.987 |
|
Traceless |
| x | y | z |
x |
-3.283 |
0.000 |
0.000 |
y |
0.000 |
-0.099 |
0.000 |
z |
0.000 |
0.000 |
3.382 |
|
Polar |
3z2-r2 | 6.764 |
x2-y2 | -2.123 |
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 |
4.117 |
0.000 |
0.000 |
y |
0.000 |
8.289 |
0.000 |
z |
0.000 |
0.000 |
8.623 |
<r2> (average value of r
2) Å
2
<r2> |
135.385 |
(<r2>)1/2 |
11.636 |