Vibrational Frequencies calculated at HF/CEP-121G*
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' |
3390 |
3063 |
14.69 |
|
|
|
2 |
A' |
3342 |
3019 |
12.62 |
|
|
|
3 |
A' |
3269 |
2953 |
32.83 |
|
|
|
4 |
A' |
3185 |
2877 |
45.69 |
|
|
|
5 |
A' |
1829 |
1652 |
18.22 |
|
|
|
6 |
A' |
1622 |
1465 |
8.83 |
|
|
|
7 |
A' |
1551 |
1401 |
3.46 |
|
|
|
8 |
A' |
1424 |
1286 |
6.13 |
|
|
|
9 |
A' |
1378 |
1245 |
22.40 |
|
|
|
10 |
A' |
1193 |
1077 |
1.35 |
|
|
|
11 |
A' |
1020 |
922 |
25.96 |
|
|
|
12 |
A' |
864 |
781 |
51.29 |
|
|
|
13 |
A' |
448 |
405 |
5.70 |
|
|
|
14 |
A' |
274 |
248 |
0.87 |
|
|
|
15 |
A" |
3245 |
2931 |
39.58 |
|
|
|
16 |
A" |
1612 |
1457 |
6.95 |
|
|
|
17 |
A" |
1170 |
1057 |
5.95 |
|
|
|
18 |
A" |
1060 |
957 |
60.13 |
|
|
|
19 |
A" |
858 |
775 |
2.17 |
|
|
|
20 |
A" |
250 |
226 |
0.31 |
|
|
|
21 |
A" |
209 |
189 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16596.2 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 14993.0 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-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.238 |
|
|
|
2 |
C |
-0.034 |
|
|
|
3 |
C |
-0.555 |
|
|
|
4 |
Cl |
-0.163 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.225 |
|
|
|
7 |
H |
0.180 |
|
|
|
8 |
H |
0.173 |
|
|
|
9 |
H |
0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.326 |
0.049 |
0.000 |
2.326 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.157 |
-0.145 |
0.000 |
y |
-0.145 |
-28.929 |
0.000 |
z |
0.000 |
0.000 |
-32.986 |
|
Traceless |
| x | y | z |
x |
-0.200 |
-0.145 |
0.000 |
y |
-0.145 |
3.143 |
0.000 |
z |
0.000 |
0.000 |
-2.943 |
|
Polar |
3z2-r2 | -5.886 |
x2-y2 | -2.228 |
xy | -0.145 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.466 |
-1.065 |
0.000 |
y |
-1.065 |
6.010 |
0.000 |
z |
0.000 |
0.000 |
4.185 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |