Vibrational Frequencies calculated at wB97X-D/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3438 |
3438 |
2.97 |
|
|
|
2 |
A' |
3382 |
3382 |
0.43 |
|
|
|
3 |
A' |
1640 |
1640 |
1.41 |
|
|
|
4 |
A' |
1588 |
1588 |
0.12 |
|
|
|
5 |
A' |
1361 |
1361 |
10.06 |
|
|
|
6 |
A' |
1152 |
1152 |
6.44 |
|
|
|
7 |
A' |
763 |
763 |
39.17 |
|
|
|
8 |
A' |
569 |
569 |
17.59 |
|
|
|
9 |
A' |
314 |
314 |
8.73 |
|
|
|
10 |
A" |
3614 |
3614 |
0.74 |
|
|
|
11 |
A" |
3506 |
3506 |
0.55 |
|
|
|
12 |
A" |
1350 |
1350 |
1.27 |
|
|
|
13 |
A" |
1137 |
1137 |
0.00 |
|
|
|
14 |
A" |
830 |
830 |
1.29 |
|
|
|
15 |
A" |
251 |
251 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12447.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12447.3 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.108 |
|
|
|
2 |
C |
-0.111 |
|
|
|
3 |
Cl |
-0.178 |
|
|
|
4 |
H |
0.086 |
|
|
|
5 |
H |
0.086 |
|
|
|
6 |
H |
0.112 |
|
|
|
7 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.138 |
2.044 |
0.000 |
2.339 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.735 |
0.903 |
0.000 |
y |
0.903 |
-24.291 |
0.000 |
z |
0.000 |
0.000 |
-23.130 |
|
Traceless |
| x | y | z |
x |
-0.025 |
0.903 |
0.000 |
y |
0.903 |
-0.858 |
0.000 |
z |
0.000 |
0.000 |
0.883 |
|
Polar |
3z2-r2 | 1.766 |
x2-y2 | 0.556 |
xy | 0.903 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.483 |
-0.858 |
0.000 |
y |
-0.858 |
2.551 |
0.000 |
z |
0.000 |
0.000 |
1.655 |
<r2> (average value of r
2) Å
2
<r2> |
74.788 |
(<r2>)1/2 |
8.648 |