Vibrational Frequencies calculated at TPSSh/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' |
3215 |
3093 |
0.69 |
|
|
|
2 |
A' |
3191 |
3070 |
12.35 |
|
|
|
3 |
A' |
1409 |
1356 |
17.29 |
|
|
|
4 |
A' |
1259 |
1211 |
2.42 |
|
|
|
5 |
A' |
1122 |
1080 |
59.34 |
|
|
|
6 |
A' |
1034 |
995 |
63.62 |
|
|
|
7 |
A' |
742 |
714 |
41.24 |
|
|
|
8 |
A' |
513 |
494 |
11.12 |
|
|
|
9 |
A' |
367 |
353 |
23.80 |
|
|
|
10 |
A' |
325 |
313 |
13.50 |
|
|
|
11 |
A' |
234 |
225 |
0.55 |
|
|
|
12 |
A" |
1366 |
1314 |
4.95 |
|
|
|
13 |
A" |
1238 |
1191 |
16.06 |
|
|
|
14 |
A" |
1072 |
1031 |
116.90 |
|
|
|
15 |
A" |
738 |
710 |
147.10 |
|
|
|
16 |
A" |
369 |
355 |
4.01 |
|
|
|
17 |
A" |
169 |
163 |
2.11 |
|
|
|
18 |
A" |
73 |
70 |
1.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9218.5 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 8869.1 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 TPSSh/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.580 |
|
|
|
2 |
C |
0.486 |
|
|
|
3 |
H |
0.301 |
|
|
|
4 |
H |
0.214 |
|
|
|
5 |
Cl |
0.081 |
|
|
|
6 |
Cl |
0.081 |
|
|
|
7 |
F |
-0.291 |
|
|
|
8 |
F |
-0.291 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.083 |
-0.123 |
0.000 |
0.149 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.862 |
0.285 |
0.000 |
y |
0.285 |
5.691 |
0.000 |
z |
0.000 |
0.000 |
8.200 |
<r2> (average value of r
2) Å
2
<r2> |
255.178 |
(<r2>)1/2 |
15.974 |