Vibrational Frequencies calculated at B97D3/6-31+G**
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' |
3065 |
3012 |
8.38 |
|
|
|
2 |
A' |
1444 |
1419 |
12.00 |
|
|
|
3 |
A' |
1322 |
1299 |
24.21 |
|
|
|
4 |
A' |
1227 |
1205 |
171.71 |
|
|
|
5 |
A' |
1086 |
1067 |
284.33 |
|
|
|
6 |
A' |
813 |
799 |
26.16 |
|
|
|
7 |
A' |
757 |
744 |
33.81 |
|
|
|
8 |
A' |
608 |
598 |
24.09 |
|
|
|
9 |
A' |
507 |
498 |
3.43 |
|
|
|
10 |
A' |
340 |
334 |
0.26 |
|
|
|
11 |
A' |
181 |
178 |
1.45 |
|
|
|
12 |
A" |
3136 |
3082 |
0.22 |
|
|
|
13 |
A" |
1255 |
1233 |
113.42 |
|
|
|
14 |
A" |
1082 |
1063 |
162.24 |
|
|
|
15 |
A" |
888 |
873 |
24.03 |
|
|
|
16 |
A" |
505 |
496 |
0.61 |
|
|
|
17 |
A" |
338 |
333 |
1.45 |
|
|
|
18 |
A" |
95 |
93 |
3.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9323.6 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 9163.2 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.471 |
|
|
|
2 |
C |
0.764 |
|
|
|
3 |
Cl |
0.056 |
|
|
|
4 |
H |
0.230 |
|
|
|
5 |
H |
0.230 |
|
|
|
6 |
F |
-0.284 |
|
|
|
7 |
F |
-0.262 |
|
|
|
8 |
F |
-0.262 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.387 |
1.438 |
0.000 |
1.998 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.391 |
-2.673 |
0.000 |
y |
-2.673 |
-40.172 |
0.000 |
z |
0.000 |
0.000 |
-40.023 |
|
Traceless |
| x | y | z |
x |
-1.294 |
-2.673 |
0.000 |
y |
-2.673 |
0.535 |
0.000 |
z |
0.000 |
0.000 |
0.759 |
|
Polar |
3z2-r2 | 1.518 |
x2-y2 | -1.219 |
xy | -2.673 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.010 |
0.934 |
0.000 |
y |
0.934 |
6.522 |
0.000 |
z |
0.000 |
0.000 |
5.170 |
<r2> (average value of r
2) Å
2
<r2> |
192.728 |
(<r2>)1/2 |
13.883 |