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' |
3331 |
2991 |
12.17 |
|
|
|
2 |
A' |
3321 |
2982 |
45.24 |
|
|
|
3 |
A' |
1630 |
1464 |
0.69 |
|
|
|
4 |
A' |
1574 |
1413 |
0.52 |
|
|
|
5 |
A' |
1394 |
1251 |
49.81 |
|
|
|
6 |
A' |
1139 |
1023 |
7.86 |
|
|
|
7 |
A' |
719 |
645 |
146.30 |
|
|
|
8 |
A' |
627 |
563 |
3.37 |
|
|
|
9 |
A' |
326 |
292 |
14.00 |
|
|
|
10 |
A" |
3440 |
3089 |
35.15 |
|
|
|
11 |
A" |
3390 |
3045 |
11.19 |
|
|
|
12 |
A" |
1357 |
1219 |
0.00 |
|
|
|
13 |
A" |
1150 |
1033 |
1.06 |
|
|
|
14 |
A" |
821 |
737 |
0.66 |
|
|
|
15 |
A" |
230 |
206 |
3.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12223.9 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 10977.1 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 HF/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.337 |
|
|
|
2 |
C |
-0.098 |
|
|
|
3 |
Cl |
-0.224 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.175 |
|
|
|
6 |
H |
0.155 |
|
|
|
7 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.111 |
1.950 |
0.000 |
2.244 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.480 |
1.300 |
0.000 |
y |
1.300 |
-25.823 |
0.000 |
z |
0.000 |
0.000 |
-24.194 |
|
Traceless |
| x | y | z |
x |
-0.471 |
1.300 |
0.000 |
y |
1.300 |
-0.986 |
0.000 |
z |
0.000 |
0.000 |
1.457 |
|
Polar |
3z2-r2 | 2.915 |
x2-y2 | 0.343 |
xy | 1.300 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.540 |
-1.026 |
0.000 |
y |
-1.026 |
4.825 |
0.000 |
z |
0.000 |
0.000 |
3.227 |
<r2> (average value of r
2) Å
2
<r2> |
54.837 |
(<r2>)1/2 |
7.405 |