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' |
3251 |
3108 |
8.53 |
|
|
|
2 |
A' |
3234 |
3092 |
5.91 |
|
|
|
3 |
A' |
1740 |
1663 |
30.18 |
|
|
|
4 |
A' |
1336 |
1277 |
0.42 |
|
|
|
5 |
A' |
1258 |
1203 |
2.08 |
|
|
|
6 |
A' |
1173 |
1121 |
193.81 |
|
|
|
7 |
A' |
893 |
853 |
54.28 |
|
|
|
8 |
A' |
458 |
438 |
1.65 |
|
|
|
9 |
A' |
275 |
263 |
5.88 |
|
|
|
10 |
A" |
927 |
886 |
54.38 |
|
|
|
11 |
A" |
827 |
791 |
14.77 |
|
|
|
12 |
A" |
277 |
265 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7823.9 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 7479.7 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 |
-0.140 |
|
|
|
2 |
C |
0.119 |
|
|
|
3 |
Cl |
-0.078 |
|
|
|
4 |
F |
-0.165 |
|
|
|
5 |
H |
0.151 |
|
|
|
6 |
H |
0.112 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.183 |
-0.136 |
0.000 |
0.227 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.611 |
-0.980 |
0.000 |
y |
-0.980 |
-26.162 |
0.000 |
z |
0.000 |
0.000 |
-30.256 |
|
Traceless |
| x | y | z |
x |
-4.403 |
-0.980 |
0.000 |
y |
-0.980 |
5.272 |
0.000 |
z |
0.000 |
0.000 |
-0.869 |
|
Polar |
3z2-r2 | -1.739 |
x2-y2 | -6.450 |
xy | -0.980 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.597 |
-0.318 |
0.000 |
y |
-0.318 |
4.770 |
0.000 |
z |
0.000 |
0.000 |
3.223 |
<r2> (average value of r
2) Å
2
<r2> |
124.096 |
(<r2>)1/2 |
11.140 |