Vibrational Frequencies calculated at B2PLYP/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' |
3234 |
3234 |
0.94 |
|
|
|
2 |
A' |
3216 |
3216 |
11.25 |
|
|
|
3 |
A' |
1435 |
1435 |
20.02 |
|
|
|
4 |
A' |
1278 |
1278 |
2.51 |
|
|
|
5 |
A' |
1145 |
1145 |
59.99 |
|
|
|
6 |
A' |
1042 |
1042 |
61.69 |
|
|
|
7 |
A' |
752 |
752 |
37.81 |
|
|
|
8 |
A' |
519 |
519 |
11.50 |
|
|
|
9 |
A' |
376 |
376 |
26.42 |
|
|
|
10 |
A' |
331 |
331 |
11.09 |
|
|
|
11 |
A' |
238 |
238 |
0.35 |
|
|
|
12 |
A" |
1388 |
1388 |
6.13 |
|
|
|
13 |
A" |
1256 |
1256 |
16.89 |
|
|
|
14 |
A" |
1088 |
1088 |
106.88 |
|
|
|
15 |
A" |
754 |
754 |
126.55 |
|
|
|
16 |
A" |
377 |
377 |
3.20 |
|
|
|
17 |
A" |
176 |
176 |
2.31 |
|
|
|
18 |
A" |
74 |
74 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9339.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9339.4 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 B2PLYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.532 |
|
|
|
2 |
C |
0.535 |
|
|
|
3 |
H |
0.278 |
|
|
|
4 |
H |
0.196 |
|
|
|
5 |
Cl |
0.073 |
|
|
|
6 |
Cl |
0.073 |
|
|
|
7 |
F |
-0.312 |
|
|
|
8 |
F |
-0.312 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.113 |
-0.265 |
0.000 |
0.288 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.809 |
-1.338 |
0.000 |
y |
-1.338 |
-53.095 |
0.000 |
z |
0.000 |
0.000 |
-52.065 |
|
Traceless |
| x | y | z |
x |
8.771 |
-1.338 |
0.000 |
y |
-1.338 |
-5.157 |
0.000 |
z |
0.000 |
0.000 |
-3.614 |
|
Polar |
3z2-r2 | -7.227 |
x2-y2 | 9.285 |
xy | -1.338 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.796 |
0.324 |
0.000 |
y |
0.324 |
5.505 |
0.000 |
z |
0.000 |
0.000 |
8.071 |
<r2> (average value of r
2) Å
2
<r2> |
256.111 |
(<r2>)1/2 |
16.003 |