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' |
3625 |
3308 |
63.81 |
|
|
|
2 |
A' |
3358 |
3064 |
1.06 |
|
|
|
3 |
A' |
2358 |
2151 |
24.99 |
|
|
|
4 |
A' |
1393 |
1271 |
48.37 |
|
|
|
5 |
A' |
1072 |
979 |
71.56 |
|
|
|
6 |
A' |
898 |
819 |
55.00 |
|
|
|
7 |
A' |
748 |
682 |
58.95 |
|
|
|
8 |
A' |
492 |
449 |
10.12 |
|
|
|
9 |
A' |
292 |
267 |
0.37 |
|
|
|
10 |
A' |
243 |
222 |
5.29 |
|
|
|
11 |
A" |
1344 |
1227 |
33.67 |
|
|
|
12 |
A" |
930 |
849 |
40.93 |
|
|
|
13 |
A" |
799 |
729 |
235.69 |
|
|
|
14 |
A" |
528 |
482 |
0.29 |
|
|
|
15 |
A" |
180 |
164 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9130.2 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 8331.3 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 |
-1.474 |
|
|
|
2 |
C |
1.365 |
|
|
|
3 |
C |
-0.585 |
|
|
|
4 |
Cl |
0.047 |
|
|
|
5 |
Cl |
0.047 |
|
|
|
6 |
H |
0.331 |
|
|
|
7 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.376 |
2.746 |
0.000 |
2.771 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.097 |
-2.976 |
0.000 |
y |
-2.976 |
-38.968 |
0.000 |
z |
0.000 |
0.000 |
-46.045 |
|
Traceless |
| x | y | z |
x |
5.410 |
-2.976 |
0.000 |
y |
-2.976 |
2.603 |
0.000 |
z |
0.000 |
0.000 |
-8.013 |
|
Polar |
3z2-r2 | -16.026 |
x2-y2 | 1.871 |
xy | -2.976 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.026 |
-2.538 |
0.000 |
y |
-2.538 |
7.221 |
0.000 |
z |
0.000 |
0.000 |
7.651 |
<r2> (average value of r
2) Å
2
<r2> |
119.600 |
(<r2>)1/2 |
10.936 |