Vibrational Frequencies calculated at BLYP/6-31+G**
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' |
3134 |
3118 |
10.69 |
|
|
|
2 |
A' |
3093 |
3077 |
9.89 |
|
|
|
3 |
A' |
3034 |
3018 |
18.66 |
|
|
|
4 |
A' |
2951 |
2935 |
33.05 |
|
|
|
5 |
A' |
1631 |
1622 |
19.00 |
|
|
|
6 |
A' |
1454 |
1446 |
11.52 |
|
|
|
7 |
A' |
1379 |
1372 |
1.32 |
|
|
|
8 |
A' |
1284 |
1278 |
2.67 |
|
|
|
9 |
A' |
1239 |
1232 |
20.64 |
|
|
|
10 |
A' |
1076 |
1071 |
1.22 |
|
|
|
11 |
A' |
932 |
927 |
33.56 |
|
|
|
12 |
A' |
759 |
755 |
48.61 |
|
|
|
13 |
A' |
404 |
402 |
6.67 |
|
|
|
14 |
A' |
249 |
247 |
0.60 |
|
|
|
15 |
A" |
2996 |
2980 |
17.96 |
|
|
|
16 |
A" |
1446 |
1438 |
8.26 |
|
|
|
17 |
A" |
1030 |
1024 |
0.55 |
|
|
|
18 |
A" |
920 |
915 |
53.01 |
|
|
|
19 |
A" |
738 |
734 |
1.73 |
|
|
|
20 |
A" |
227 |
225 |
0.40 |
|
|
|
21 |
A" |
196 |
195 |
1.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15084.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 15005.0 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.327 |
|
|
|
2 |
C |
0.265 |
|
|
|
3 |
C |
-0.738 |
|
|
|
4 |
Cl |
0.028 |
|
|
|
5 |
H |
0.161 |
|
|
|
6 |
H |
0.136 |
|
|
|
7 |
H |
0.150 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.120 |
0.047 |
0.000 |
2.120 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.836 |
-0.142 |
0.000 |
y |
-0.142 |
-30.399 |
0.000 |
z |
0.000 |
0.000 |
-33.944 |
|
Traceless |
| x | y | z |
x |
0.336 |
-0.142 |
0.000 |
y |
-0.142 |
2.491 |
0.000 |
z |
0.000 |
0.000 |
-2.827 |
|
Polar |
3z2-r2 | -5.655 |
x2-y2 | -1.437 |
xy | -0.142 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.034 |
-0.988 |
0.000 |
y |
-0.988 |
6.690 |
0.000 |
z |
0.000 |
0.000 |
5.207 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |