Vibrational Frequencies calculated at HF/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' |
3328 |
3005 |
7.90 |
|
|
|
2 |
A' |
3322 |
3000 |
12.20 |
|
|
|
3 |
A' |
1652 |
1492 |
2.33 |
|
|
|
4 |
A' |
1605 |
1449 |
4.26 |
|
|
|
5 |
A' |
1360 |
1228 |
16.34 |
|
|
|
6 |
A' |
1164 |
1051 |
7.48 |
|
|
|
7 |
A' |
714 |
645 |
82.85 |
|
|
|
8 |
A' |
451 |
408 |
38.93 |
|
|
|
9 |
A' |
322 |
291 |
17.48 |
|
|
|
10 |
A" |
3445 |
3110 |
9.35 |
|
|
|
11 |
A" |
3403 |
3072 |
0.31 |
|
|
|
12 |
A" |
1377 |
1243 |
0.08 |
|
|
|
13 |
A" |
1147 |
1035 |
0.78 |
|
|
|
14 |
A" |
863 |
779 |
2.32 |
|
|
|
15 |
A" |
286 |
258 |
1.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12218.4 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11032.0 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.243 |
|
|
|
2 |
C |
-0.442 |
|
|
|
3 |
Cl |
-0.148 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
H |
0.233 |
|
|
|
7 |
H |
0.233 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.420 |
2.831 |
0.000 |
3.167 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.813 |
1.159 |
0.000 |
y |
1.159 |
-26.966 |
0.000 |
z |
0.000 |
0.000 |
-25.198 |
|
Traceless |
| x | y | z |
x |
0.269 |
1.159 |
0.000 |
y |
1.159 |
-1.460 |
0.000 |
z |
0.000 |
0.000 |
1.191 |
|
Polar |
3z2-r2 | 2.382 |
x2-y2 | 1.153 |
xy | 1.159 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.458 |
-1.475 |
0.000 |
y |
-1.475 |
5.230 |
0.000 |
z |
0.000 |
0.000 |
3.234 |
<r2> (average value of r
2) Å
2
<r2> |
77.543 |
(<r2>)1/2 |
8.806 |