Vibrational Frequencies calculated at HF/aug-cc-pVTZ
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' |
3427 |
3120 |
0.15 |
|
|
|
2 |
A' |
3325 |
3027 |
3.22 |
|
|
|
3 |
A' |
1863 |
1696 |
190.82 |
|
|
|
4 |
A' |
1528 |
1391 |
5.52 |
|
|
|
5 |
A' |
1318 |
1200 |
193.52 |
|
|
|
6 |
A' |
1054 |
959 |
46.80 |
|
|
|
7 |
A' |
753 |
685 |
49.35 |
|
|
|
8 |
A' |
470 |
428 |
1.51 |
|
|
|
9 |
A' |
400 |
364 |
0.03 |
|
|
|
10 |
A" |
1009 |
918 |
63.69 |
|
|
|
11 |
A" |
799 |
728 |
0.13 |
|
|
|
12 |
A" |
594 |
540 |
2.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8269.4 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7528.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.626 |
|
|
|
2 |
C |
-1.103 |
|
|
|
3 |
F |
-0.268 |
|
|
|
4 |
Cl |
-0.162 |
|
|
|
5 |
H |
0.413 |
|
|
|
6 |
H |
0.495 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.261 |
0.804 |
0.000 |
1.496 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.336 |
-1.569 |
0.000 |
y |
-1.569 |
-27.358 |
0.000 |
z |
0.000 |
0.000 |
-30.702 |
|
Traceless |
| x | y | z |
x |
-0.306 |
-1.569 |
0.000 |
y |
-1.569 |
2.660 |
0.000 |
z |
0.000 |
0.000 |
-2.355 |
|
Polar |
3z2-r2 | -4.709 |
x2-y2 | -1.977 |
xy | -1.569 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.744 |
-0.977 |
0.000 |
y |
-0.977 |
7.363 |
0.000 |
z |
0.000 |
0.000 |
4.300 |
<r2> (average value of r
2) Å
2
<r2> |
94.028 |
(<r2>)1/2 |
9.697 |