Vibrational Frequencies calculated at B97D3/6-31G*
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' |
3111 |
3050 |
2.86 |
|
|
|
2 |
A' |
1320 |
1294 |
47.68 |
|
|
|
3 |
A' |
1240 |
1216 |
197.19 |
|
|
|
4 |
A' |
1131 |
1109 |
201.88 |
|
|
|
5 |
A' |
840 |
824 |
21.68 |
|
|
|
6 |
A' |
740 |
725 |
18.43 |
|
|
|
7 |
A' |
648 |
635 |
29.62 |
|
|
|
8 |
A' |
501 |
491 |
4.67 |
|
|
|
9 |
A' |
363 |
356 |
0.29 |
|
|
|
10 |
A' |
258 |
253 |
0.45 |
|
|
|
11 |
A' |
208 |
204 |
1.11 |
|
|
|
12 |
A" |
1243 |
1219 |
4.23 |
|
|
|
13 |
A" |
1179 |
1156 |
210.78 |
|
|
|
14 |
A" |
761 |
746 |
162.90 |
|
|
|
15 |
A" |
530 |
519 |
9.18 |
|
|
|
16 |
A" |
335 |
329 |
1.17 |
|
|
|
17 |
A" |
181 |
178 |
1.29 |
|
|
|
18 |
A" |
66 |
65 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7327.1 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 7183.4 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.437 |
|
|
|
2 |
C |
0.818 |
|
|
|
3 |
H |
0.261 |
|
|
|
4 |
Cl |
0.030 |
|
|
|
5 |
Cl |
0.030 |
|
|
|
6 |
F |
-0.223 |
|
|
|
7 |
F |
-0.239 |
|
|
|
8 |
F |
-0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.214 |
0.184 |
0.000 |
1.227 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.029 |
0.237 |
0.000 |
y |
0.237 |
-52.312 |
0.000 |
z |
0.000 |
0.000 |
-51.681 |
|
Traceless |
| x | y | z |
x |
2.968 |
0.237 |
0.000 |
y |
0.237 |
-1.958 |
0.000 |
z |
0.000 |
0.000 |
-1.010 |
|
Polar |
3z2-r2 | -2.020 |
x2-y2 | 3.284 |
xy | 0.237 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.742 |
0.152 |
0.000 |
y |
0.152 |
6.204 |
0.000 |
z |
0.000 |
0.000 |
8.049 |
<r2> (average value of r
2) Å
2
<r2> |
277.591 |
(<r2>)1/2 |
16.661 |