Vibrational Frequencies calculated at HF/CEP-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' |
3393 |
3047 |
24.50 |
|
|
|
2 |
A' |
3338 |
2997 |
18.75 |
|
|
|
3 |
A' |
3245 |
2914 |
25.30 |
|
|
|
4 |
A' |
1611 |
1446 |
4.83 |
|
|
|
5 |
A' |
1553 |
1395 |
1.58 |
|
|
|
6 |
A' |
1427 |
1281 |
23.53 |
|
|
|
7 |
A' |
1192 |
1071 |
2.31 |
|
|
|
8 |
A' |
1064 |
956 |
11.91 |
|
|
|
9 |
A' |
703 |
631 |
20.28 |
|
|
|
10 |
A' |
427 |
384 |
5.58 |
|
|
|
11 |
A' |
295 |
265 |
1.48 |
|
|
|
12 |
A" |
3322 |
2983 |
31.59 |
|
|
|
13 |
A" |
1614 |
1449 |
0.70 |
|
|
|
14 |
A" |
1390 |
1248 |
74.07 |
|
|
|
15 |
A" |
1171 |
1052 |
44.93 |
|
|
|
16 |
A" |
793 |
712 |
145.08 |
|
|
|
17 |
A" |
336 |
302 |
0.54 |
|
|
|
18 |
A" |
285 |
256 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13578.6 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 12193.6 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.080 |
|
|
|
2 |
C |
-0.258 |
|
|
|
3 |
H |
0.195 |
|
|
|
4 |
Cl |
-0.138 |
|
|
|
5 |
Cl |
-0.138 |
|
|
|
6 |
H |
0.147 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.147 |
1.227 |
0.000 |
2.473 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.194 |
-0.005 |
0.000 |
y |
-0.005 |
-35.866 |
0.000 |
z |
0.000 |
0.000 |
-39.946 |
|
Traceless |
| x | y | z |
x |
0.712 |
-0.005 |
0.000 |
y |
-0.005 |
2.704 |
0.000 |
z |
0.000 |
0.000 |
-3.416 |
|
Polar |
3z2-r2 | -6.832 |
x2-y2 | -1.328 |
xy | -0.005 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.515 |
-0.525 |
0.000 |
y |
-0.525 |
4.317 |
0.000 |
z |
0.000 |
0.000 |
7.348 |
<r2> (average value of r
2) Å
2
<r2> |
88.722 |
(<r2>)1/2 |
9.419 |