Vibrational Frequencies calculated at B3PW91/6-311G**
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' |
3228 |
3109 |
7.91 |
|
|
|
2 |
A' |
3154 |
3038 |
10.26 |
|
|
|
3 |
A' |
3138 |
3022 |
2.66 |
|
|
|
4 |
A' |
3034 |
2922 |
18.38 |
|
|
|
5 |
A' |
1712 |
1648 |
21.91 |
|
|
|
6 |
A' |
1476 |
1421 |
6.35 |
|
|
|
7 |
A' |
1409 |
1357 |
5.27 |
|
|
|
8 |
A' |
1346 |
1297 |
35.36 |
|
|
|
9 |
A' |
1254 |
1208 |
0.81 |
|
|
|
10 |
A' |
1094 |
1054 |
1.89 |
|
|
|
11 |
A' |
945 |
910 |
24.37 |
|
|
|
12 |
A' |
758 |
730 |
55.84 |
|
|
|
13 |
A' |
565 |
544 |
1.41 |
|
|
|
14 |
A' |
222 |
214 |
0.84 |
|
|
|
15 |
A" |
3087 |
2973 |
15.24 |
|
|
|
16 |
A" |
1479 |
1424 |
10.42 |
|
|
|
17 |
A" |
1056 |
1017 |
0.62 |
|
|
|
18 |
A" |
953 |
917 |
1.16 |
|
|
|
19 |
A" |
711 |
685 |
60.83 |
|
|
|
20 |
A" |
407 |
392 |
2.07 |
|
|
|
21 |
A" |
112 |
108 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15569.4 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 14994.9 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.220 |
|
|
|
2 |
C |
-0.125 |
|
|
|
3 |
C |
-0.315 |
|
|
|
4 |
Cl |
-0.076 |
|
|
|
5 |
H |
0.180 |
|
|
|
6 |
H |
0.132 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.137 |
|
|
|
9 |
H |
0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.822 |
0.400 |
0.000 |
1.865 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.746 |
0.102 |
0.000 |
y |
0.102 |
-29.266 |
0.000 |
z |
0.000 |
0.000 |
-33.465 |
|
Traceless |
| x | y | z |
x |
0.619 |
0.102 |
0.000 |
y |
0.102 |
2.840 |
0.000 |
z |
0.000 |
0.000 |
-3.459 |
|
Polar |
3z2-r2 | -6.918 |
x2-y2 | -1.481 |
xy | 0.102 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.373 |
0.257 |
0.000 |
y |
0.257 |
6.294 |
0.000 |
z |
0.000 |
0.000 |
3.877 |
<r2> (average value of r
2) Å
2
<r2> |
120.553 |
(<r2>)1/2 |
10.980 |