Vibrational Frequencies calculated at HF/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' |
3445 |
3116 |
0.65 |
|
|
|
2 |
A' |
3343 |
3023 |
1.59 |
|
|
|
3 |
A' |
1881 |
1701 |
192.29 |
|
|
|
4 |
A' |
1537 |
1390 |
7.81 |
|
|
|
5 |
A' |
1325 |
1198 |
225.09 |
|
|
|
6 |
A' |
1057 |
956 |
51.91 |
|
|
|
7 |
A' |
754 |
682 |
57.35 |
|
|
|
8 |
A' |
469 |
424 |
1.99 |
|
|
|
9 |
A' |
402 |
364 |
0.06 |
|
|
|
10 |
A" |
1004 |
908 |
76.94 |
|
|
|
11 |
A" |
804 |
727 |
0.73 |
|
|
|
12 |
A" |
588 |
532 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8305.0 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 7511.1 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.287 |
|
|
|
2 |
C |
-0.488 |
|
|
|
3 |
F |
-0.257 |
|
|
|
4 |
Cl |
-0.068 |
|
|
|
5 |
H |
0.263 |
|
|
|
6 |
H |
0.263 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.400 |
0.894 |
0.000 |
1.661 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.389 |
-1.556 |
0.000 |
y |
-1.556 |
-27.645 |
0.000 |
z |
0.000 |
0.000 |
-30.930 |
|
Traceless |
| x | y | z |
x |
-0.102 |
-1.556 |
0.000 |
y |
-1.556 |
2.514 |
0.000 |
z |
0.000 |
0.000 |
-2.413 |
|
Polar |
3z2-r2 | -4.826 |
x2-y2 | -1.744 |
xy | -1.556 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.456 |
-1.005 |
0.000 |
y |
-1.005 |
6.435 |
0.000 |
z |
0.000 |
0.000 |
2.300 |
<r2> (average value of r
2) Å
2
<r2> |
94.425 |
(<r2>)1/2 |
9.717 |