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 |
3096 |
3079 |
3.57 |
|
|
|
2 |
A |
3062 |
3046 |
12.61 |
|
|
|
3 |
A |
3049 |
3032 |
13.87 |
|
|
|
4 |
A |
3031 |
3015 |
2.76 |
|
|
|
5 |
A |
3024 |
3007 |
2.81 |
|
|
|
6 |
A |
2978 |
2962 |
8.16 |
|
|
|
7 |
A |
1460 |
1452 |
3.75 |
|
|
|
8 |
A |
1452 |
1444 |
5.19 |
|
|
|
9 |
A |
1437 |
1429 |
2.54 |
|
|
|
10 |
A |
1372 |
1364 |
7.28 |
|
|
|
11 |
A |
1334 |
1326 |
2.92 |
|
|
|
12 |
A |
1254 |
1248 |
4.37 |
|
|
|
13 |
A |
1213 |
1207 |
11.05 |
|
|
|
14 |
A |
1166 |
1160 |
27.45 |
|
|
|
15 |
A |
1104 |
1098 |
1.84 |
|
|
|
16 |
A |
1042 |
1036 |
3.70 |
|
|
|
17 |
A |
995 |
989 |
18.76 |
|
|
|
18 |
A |
885 |
880 |
2.64 |
|
|
|
19 |
A |
835 |
830 |
2.03 |
|
|
|
20 |
A |
685 |
682 |
27.36 |
|
|
|
21 |
A |
619 |
616 |
76.23 |
|
|
|
22 |
A |
396 |
394 |
1.07 |
|
|
|
23 |
A |
332 |
330 |
2.80 |
|
|
|
24 |
A |
266 |
265 |
0.27 |
|
|
|
25 |
A |
242 |
240 |
0.30 |
|
|
|
26 |
A |
197 |
196 |
7.64 |
|
|
|
27 |
A |
107 |
106 |
4.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18315.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 18214.9 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 |
-0.136 |
|
|
|
2 |
Cl |
-0.186 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
C |
0.056 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
Cl |
-0.201 |
|
|
|
8 |
C |
-0.345 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.123 |
|
|
|
11 |
H |
0.126 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.036 |
0.626 |
0.122 |
0.639 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.208 |
0.974 |
-0.286 |
y |
0.974 |
-42.876 |
-0.500 |
z |
-0.286 |
-0.500 |
-43.598 |
|
Traceless |
| x | y | z |
x |
-8.971 |
0.974 |
-0.286 |
y |
0.974 |
5.027 |
-0.500 |
z |
-0.286 |
-0.500 |
3.944 |
|
Polar |
3z2-r2 | 7.889 |
x2-y2 | -9.332 |
xy | 0.974 |
xz | -0.286 |
yz | -0.500 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.691 |
-0.665 |
0.266 |
y |
-0.665 |
7.951 |
-0.098 |
z |
0.266 |
-0.098 |
6.727 |
<r2> (average value of r
2) Å
2
<r2> |
249.382 |
(<r2>)1/2 |
15.792 |