Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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' |
3275 |
3131 |
2.07 |
|
|
|
2 |
A' |
3243 |
3100 |
3.83 |
|
|
|
3 |
A' |
3177 |
3037 |
0.02 |
|
|
|
4 |
A' |
1699 |
1625 |
58.29 |
|
|
|
5 |
A' |
1419 |
1356 |
7.93 |
|
|
|
6 |
A' |
1330 |
1271 |
9.92 |
|
|
|
7 |
A' |
1058 |
1011 |
16.58 |
|
|
|
8 |
A' |
729 |
697 |
41.54 |
|
|
|
9 |
A' |
407 |
389 |
0.31 |
|
|
|
10 |
A" |
998 |
954 |
32.84 |
|
|
|
11 |
A" |
952 |
910 |
36.07 |
|
|
|
12 |
A" |
642 |
614 |
13.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9463.8 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 9047.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.062 |
|
|
|
2 |
C |
-0.249 |
|
|
|
3 |
Cl |
-0.089 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
0.133 |
|
|
|
6 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.628 |
1.393 |
0.000 |
1.528 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.299 |
-0.149 |
0.000 |
y |
-0.149 |
-22.893 |
0.000 |
z |
0.000 |
0.000 |
-26.861 |
|
Traceless |
| x | y | z |
x |
1.578 |
-0.149 |
0.000 |
y |
-0.149 |
2.187 |
0.000 |
z |
0.000 |
0.000 |
-3.765 |
|
Polar |
3z2-r2 | -7.530 |
x2-y2 | -0.406 |
xy | -0.149 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.350 |
1.455 |
0.000 |
y |
1.455 |
6.036 |
0.000 |
z |
0.000 |
0.000 |
3.199 |
<r2> (average value of r
2) Å
2
<r2> |
68.266 |
(<r2>)1/2 |
8.262 |