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 |
3110 |
3094 |
22.93 |
|
|
|
2 |
A |
3088 |
3071 |
6.27 |
|
|
|
3 |
A |
3051 |
3035 |
12.05 |
|
|
|
4 |
A |
3022 |
3006 |
6.81 |
|
|
|
5 |
A |
3021 |
3005 |
26.24 |
|
|
|
6 |
A |
1484 |
1476 |
2.36 |
|
|
|
7 |
A |
1452 |
1444 |
5.29 |
|
|
|
8 |
A |
1390 |
1383 |
4.51 |
|
|
|
9 |
A |
1263 |
1256 |
32.84 |
|
|
|
10 |
A |
1232 |
1226 |
3.91 |
|
|
|
11 |
A |
1169 |
1163 |
3.53 |
|
|
|
12 |
A |
1128 |
1122 |
0.96 |
|
|
|
13 |
A |
1108 |
1102 |
1.06 |
|
|
|
14 |
A |
1065 |
1059 |
3.36 |
|
|
|
15 |
A |
1033 |
1027 |
0.36 |
|
|
|
16 |
A |
934 |
929 |
28.04 |
|
|
|
17 |
A |
861 |
856 |
2.06 |
|
|
|
18 |
A |
803 |
799 |
34.15 |
|
|
|
19 |
A |
758 |
754 |
14.58 |
|
|
|
20 |
A |
679 |
676 |
68.02 |
|
|
|
21 |
A |
391 |
389 |
0.04 |
|
|
|
22 |
A |
354 |
352 |
3.53 |
|
|
|
23 |
A |
202 |
201 |
13.14 |
|
|
|
24 |
A |
90 |
89 |
7.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16342.9 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 16256.3 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 |
-0.405 |
|
|
|
2 |
Cl |
-0.046 |
|
|
|
3 |
C |
0.106 |
|
|
|
4 |
C |
-0.159 |
|
|
|
5 |
O |
-0.316 |
|
|
|
6 |
H |
0.190 |
|
|
|
7 |
H |
0.199 |
|
|
|
8 |
H |
0.144 |
|
|
|
9 |
H |
0.141 |
|
|
|
10 |
H |
0.145 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.469 |
0.495 |
0.143 |
0.697 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.826 |
-4.925 |
0.247 |
y |
-4.925 |
-36.156 |
0.241 |
z |
0.247 |
0.241 |
-35.785 |
|
Traceless |
| x | y | z |
x |
-8.855 |
-4.925 |
0.247 |
y |
-4.925 |
4.149 |
0.241 |
z |
0.247 |
0.241 |
4.706 |
|
Polar |
3z2-r2 | 9.412 |
x2-y2 | -8.670 |
xy | -4.925 |
xz | 0.247 |
yz | 0.241 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
178.915 |
(<r2>)1/2 |
13.376 |