Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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' |
3076 |
3060 |
8.40 |
|
|
|
2 |
A' |
3057 |
3041 |
0.10 |
|
|
|
3 |
A' |
2977 |
2961 |
6.57 |
|
|
|
4 |
A' |
1442 |
1434 |
5.29 |
|
|
|
5 |
A' |
1371 |
1364 |
3.87 |
|
|
|
6 |
A' |
1260 |
1253 |
15.81 |
|
|
|
7 |
A' |
1060 |
1054 |
5.10 |
|
|
|
8 |
A' |
952 |
947 |
16.85 |
|
|
|
9 |
A' |
610 |
607 |
13.75 |
|
|
|
10 |
A' |
387 |
385 |
5.23 |
|
|
|
11 |
A' |
257 |
255 |
0.84 |
|
|
|
12 |
A" |
3047 |
3030 |
9.01 |
|
|
|
13 |
A" |
1448 |
1440 |
0.79 |
|
|
|
14 |
A" |
1201 |
1194 |
41.06 |
|
|
|
15 |
A" |
1038 |
1032 |
34.03 |
|
|
|
16 |
A" |
618 |
615 |
131.32 |
|
|
|
17 |
A" |
307 |
305 |
1.74 |
|
|
|
18 |
A" |
258 |
256 |
0.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12182.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12115.5 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.046 |
|
|
|
2 |
C |
-0.326 |
|
|
|
3 |
H |
0.159 |
|
|
|
4 |
Cl |
-0.143 |
|
|
|
5 |
Cl |
-0.143 |
|
|
|
6 |
H |
0.143 |
|
|
|
7 |
H |
0.131 |
|
|
|
8 |
H |
0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.308 |
2.156 |
0.000 |
2.178 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.169 |
0.019 |
0.000 |
y |
0.019 |
-36.269 |
0.000 |
z |
0.000 |
0.000 |
-40.374 |
|
Traceless |
| x | y | z |
x |
1.152 |
0.019 |
0.000 |
y |
0.019 |
2.502 |
0.000 |
z |
0.000 |
0.000 |
-3.655 |
|
Polar |
3z2-r2 | -7.309 |
x2-y2 | -0.900 |
xy | 0.019 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.604 |
-0.579 |
0.000 |
y |
-0.579 |
6.812 |
0.000 |
z |
0.000 |
0.000 |
8.612 |
<r2> (average value of r
2) Å
2
<r2> |
150.817 |
(<r2>)1/2 |
12.281 |