Vibrational Frequencies calculated at B3PW91/6-31+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 |
3247 |
3117 |
5.44 |
|
|
|
2 |
A |
3134 |
3009 |
10.43 |
|
|
|
3 |
A |
3080 |
2957 |
12.90 |
|
|
|
4 |
A |
3002 |
2882 |
21.38 |
|
|
|
5 |
A |
1481 |
1422 |
4.08 |
|
|
|
6 |
A |
1461 |
1403 |
11.02 |
|
|
|
7 |
A |
1411 |
1355 |
9.75 |
|
|
|
8 |
A |
1307 |
1255 |
40.79 |
|
|
|
9 |
A |
1129 |
1084 |
5.02 |
|
|
|
10 |
A |
1045 |
1003 |
24.15 |
|
|
|
11 |
A |
995 |
955 |
0.69 |
|
|
|
12 |
A |
741 |
711 |
29.31 |
|
|
|
13 |
A |
368 |
353 |
14.59 |
|
|
|
14 |
A |
301 |
289 |
27.52 |
|
|
|
15 |
A |
146 |
140 |
2.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11422.6 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10966.9 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.145 |
|
|
|
2 |
C |
-0.616 |
|
|
|
3 |
Cl |
0.011 |
|
|
|
4 |
H |
0.197 |
|
|
|
5 |
H |
0.189 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
H |
0.185 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.619 |
0.353 |
0.232 |
1.673 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.919 |
0.241 |
0.073 |
y |
0.241 |
-24.858 |
0.401 |
z |
0.073 |
0.401 |
-26.826 |
|
Traceless |
| x | y | z |
x |
0.923 |
0.241 |
0.073 |
y |
0.241 |
1.015 |
0.401 |
z |
0.073 |
0.401 |
-1.938 |
|
Polar |
3z2-r2 | -3.875 |
x2-y2 | -0.061 |
xy | 0.241 |
xz | 0.073 |
yz | 0.401 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.656 |
0.346 |
0.006 |
y |
0.346 |
4.827 |
-0.066 |
z |
0.006 |
-0.066 |
4.053 |
<r2> (average value of r
2) Å
2
<r2> |
76.093 |
(<r2>)1/2 |
8.723 |