Vibrational Frequencies calculated at B3PW91/6-31G
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' |
3193 |
3058 |
3.04 |
|
|
|
2 |
A' |
3160 |
3026 |
7.72 |
|
|
|
3 |
A' |
1541 |
1476 |
0.76 |
|
|
|
4 |
A' |
1501 |
1437 |
8.84 |
|
|
|
5 |
A' |
1231 |
1179 |
3.98 |
|
|
|
6 |
A' |
1150 |
1101 |
8.93 |
|
|
|
7 |
A' |
750 |
718 |
77.62 |
|
|
|
8 |
A' |
399 |
382 |
45.94 |
|
|
|
9 |
A' |
291 |
278 |
16.35 |
|
|
|
10 |
A" |
3309 |
3169 |
7.01 |
|
|
|
11 |
A" |
3243 |
3106 |
1.12 |
|
|
|
12 |
A" |
1275 |
1221 |
0.05 |
|
|
|
13 |
A" |
1051 |
1007 |
0.48 |
|
|
|
14 |
A" |
813 |
778 |
4.29 |
|
|
|
15 |
A" |
297 |
285 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11601.3 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 11110.5 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 B3PW91/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.229 |
|
|
|
2 |
C |
-0.473 |
|
|
|
3 |
Cl |
-0.128 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.184 |
|
|
|
6 |
H |
0.231 |
|
|
|
7 |
H |
0.231 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.418 |
2.637 |
0.000 |
2.994 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.868 |
0.784 |
0.000 |
y |
0.784 |
-26.392 |
0.000 |
z |
0.000 |
0.000 |
-24.718 |
|
Traceless |
| x | y | z |
x |
0.686 |
0.784 |
0.000 |
y |
0.784 |
-1.598 |
0.000 |
z |
0.000 |
0.000 |
0.912 |
|
Polar |
3z2-r2 | 1.824 |
x2-y2 | 1.523 |
xy | 0.784 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.270 |
-1.704 |
0.000 |
y |
-1.704 |
5.221 |
0.000 |
z |
0.000 |
0.000 |
3.334 |
<r2> (average value of r
2) Å
2
<r2> |
78.077 |
(<r2>)1/2 |
8.836 |