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' |
3132 |
3115 |
10.12 |
|
|
|
2 |
A' |
3094 |
3077 |
8.38 |
|
|
|
3 |
A' |
3033 |
3016 |
16.34 |
|
|
|
4 |
A' |
2948 |
2932 |
28.38 |
|
|
|
5 |
A' |
1636 |
1627 |
15.00 |
|
|
|
6 |
A' |
1450 |
1442 |
7.00 |
|
|
|
7 |
A' |
1373 |
1365 |
2.08 |
|
|
|
8 |
A' |
1288 |
1281 |
1.39 |
|
|
|
9 |
A' |
1229 |
1223 |
22.20 |
|
|
|
10 |
A' |
1076 |
1070 |
0.95 |
|
|
|
11 |
A' |
935 |
930 |
31.19 |
|
|
|
12 |
A' |
762 |
758 |
40.65 |
|
|
|
13 |
A' |
407 |
404 |
5.95 |
|
|
|
14 |
A' |
246 |
245 |
0.78 |
|
|
|
15 |
A" |
2991 |
2974 |
18.81 |
|
|
|
16 |
A" |
1441 |
1433 |
4.63 |
|
|
|
17 |
A" |
1032 |
1026 |
0.38 |
|
|
|
18 |
A" |
938 |
933 |
30.98 |
|
|
|
19 |
A" |
746 |
742 |
0.70 |
|
|
|
20 |
A" |
228 |
226 |
0.03 |
|
|
|
21 |
A" |
201 |
200 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15091.6 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15008.6 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 |
-0.054 |
|
|
|
2 |
C |
0.042 |
|
|
|
3 |
C |
-0.391 |
|
|
|
4 |
Cl |
-0.155 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.091 |
|
|
|
7 |
H |
0.111 |
|
|
|
8 |
H |
0.121 |
|
|
|
9 |
H |
0.121 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.008 |
0.060 |
0.000 |
2.009 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.936 |
-0.118 |
0.000 |
y |
-0.118 |
-29.671 |
0.000 |
z |
0.000 |
0.000 |
-32.641 |
|
Traceless |
| x | y | z |
x |
0.220 |
-0.118 |
0.000 |
y |
-0.118 |
2.118 |
0.000 |
z |
0.000 |
0.000 |
-2.338 |
|
Polar |
3z2-r2 | -4.675 |
x2-y2 | -1.265 |
xy | -0.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.401 |
-0.866 |
0.000 |
y |
-0.866 |
6.127 |
0.000 |
z |
0.000 |
0.000 |
4.287 |
<r2> (average value of r
2) Å
2
<r2> |
146.055 |
(<r2>)1/2 |
12.085 |