Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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' |
3389 |
3080 |
4.62 |
|
|
|
2 |
A' |
3368 |
3060 |
3.25 |
|
|
|
3 |
A' |
3297 |
2996 |
0.21 |
|
|
|
4 |
A' |
1803 |
1638 |
57.07 |
|
|
|
5 |
A' |
1521 |
1382 |
10.75 |
|
|
|
6 |
A' |
1411 |
1282 |
12.72 |
|
|
|
7 |
A' |
1130 |
1027 |
15.17 |
|
|
|
8 |
A' |
767 |
697 |
48.07 |
|
|
|
9 |
A' |
429 |
390 |
0.30 |
|
|
|
10 |
A" |
1084 |
985 |
11.78 |
|
|
|
11 |
A" |
1069 |
972 |
63.38 |
|
|
|
12 |
A" |
695 |
631 |
14.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9982.0 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 9069.6 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 HF/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.114 |
|
|
|
2 |
C |
-0.039 |
|
|
|
3 |
Cl |
-0.281 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.149 |
|
|
|
6 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.731 |
1.498 |
0.000 |
1.667 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.502 |
-0.127 |
0.000 |
y |
-0.127 |
-23.299 |
0.000 |
z |
0.000 |
0.000 |
-27.566 |
|
Traceless |
| x | y | z |
x |
1.931 |
-0.127 |
0.000 |
y |
-0.127 |
2.235 |
0.000 |
z |
0.000 |
0.000 |
-4.166 |
|
Polar |
3z2-r2 | -8.331 |
x2-y2 | -0.203 |
xy | -0.127 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.799 |
1.378 |
0.000 |
y |
1.378 |
6.192 |
0.000 |
z |
0.000 |
0.000 |
4.294 |
<r2> (average value of r
2) Å
2
<r2> |
68.032 |
(<r2>)1/2 |
8.248 |