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 |
3070 |
2974 |
23.06 |
146.89 |
0.00 |
0.00 |
2 |
A1 |
1378 |
1335 |
11.71 |
0.30 |
0.12 |
0.21 |
3 |
A1 |
713 |
690 |
26.45 |
14.95 |
0.23 |
0.37 |
4 |
E |
3165 |
3066 |
4.79 |
54.65 |
0.75 |
0.86 |
4 |
E |
3165 |
3066 |
4.79 |
54.62 |
0.75 |
0.86 |
5 |
E |
1483 |
1437 |
5.98 |
5.55 |
0.75 |
0.86 |
5 |
E |
1483 |
1437 |
5.98 |
5.54 |
0.75 |
0.86 |
6 |
E |
1027 |
995 |
2.43 |
1.53 |
0.75 |
0.86 |
6 |
E |
1027 |
995 |
2.43 |
1.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8254.9 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 7997.3 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 |
-0.230 |
|
|
|
2 |
Cl |
-0.140 |
|
|
|
3 |
H |
0.123 |
|
|
|
4 |
H |
0.123 |
|
|
|
5 |
H |
0.123 |
|
|
|
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 |
-1.968 |
1.968 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.985 |
0.000 |
0.000 |
y |
0.000 |
-19.985 |
0.000 |
z |
0.000 |
0.000 |
-18.269 |
|
Traceless |
| x | y | z |
x |
-0.858 |
0.000 |
0.000 |
y |
0.000 |
-0.858 |
0.000 |
z |
0.000 |
0.000 |
1.716 |
|
Polar |
3z2-r2 | 3.432 |
x2-y2 | 0.000 |
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 |
3.442 |
0.000 |
0.000 |
y |
0.000 |
3.442 |
0.000 |
z |
0.000 |
0.000 |
5.138 |
<r2> (average value of r
2) Å
2
<r2> |
37.020 |
(<r2>)1/2 |
6.084 |