Vibrational Frequencies calculated at HF/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' |
3285 |
2970 |
9.64 |
|
|
|
2 |
A' |
1607 |
1453 |
28.88 |
|
|
|
3 |
A' |
1512 |
1367 |
64.73 |
|
|
|
4 |
A' |
1414 |
1279 |
161.91 |
|
|
|
5 |
A' |
1309 |
1183 |
312.90 |
|
|
|
6 |
A' |
933 |
844 |
28.19 |
|
|
|
7 |
A' |
864 |
781 |
37.99 |
|
|
|
8 |
A' |
692 |
626 |
36.70 |
|
|
|
9 |
A' |
578 |
523 |
9.03 |
|
|
|
10 |
A' |
386 |
349 |
0.39 |
|
|
|
11 |
A' |
200 |
181 |
1.99 |
|
|
|
12 |
A" |
3355 |
3034 |
0.09 |
|
|
|
13 |
A" |
1446 |
1308 |
209.55 |
|
|
|
14 |
A" |
1248 |
1128 |
103.38 |
|
|
|
15 |
A" |
1006 |
910 |
10.53 |
|
|
|
16 |
A" |
578 |
523 |
3.14 |
|
|
|
17 |
A" |
380 |
343 |
1.41 |
|
|
|
18 |
A" |
109 |
99 |
4.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10450.1 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 9449.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.355 |
|
|
|
2 |
C |
1.081 |
|
|
|
3 |
Cl |
-0.002 |
|
|
|
4 |
H |
0.211 |
|
|
|
5 |
H |
0.211 |
|
|
|
6 |
F |
-0.395 |
|
|
|
7 |
F |
-0.375 |
|
|
|
8 |
F |
-0.375 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.472 |
1.611 |
0.000 |
2.182 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.655 |
-2.935 |
0.000 |
y |
-2.935 |
-40.457 |
0.000 |
z |
0.000 |
0.000 |
-40.188 |
|
Traceless |
| x | y | z |
x |
-1.333 |
-2.935 |
0.000 |
y |
-2.935 |
0.465 |
0.000 |
z |
0.000 |
0.000 |
0.868 |
|
Polar |
3z2-r2 | 1.735 |
x2-y2 | -1.199 |
xy | -2.935 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.051 |
0.815 |
0.000 |
y |
0.815 |
5.729 |
0.000 |
z |
0.000 |
0.000 |
4.456 |
<r2> (average value of r
2) Å
2
<r2> |
186.475 |
(<r2>)1/2 |
13.656 |