Vibrational Frequencies calculated at ROHF/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' |
3283 |
2806 |
11.36 |
|
|
|
2 |
A' |
1609 |
1375 |
34.21 |
|
|
|
3 |
A' |
1515 |
1295 |
76.12 |
|
|
|
4 |
A' |
1431 |
1223 |
170.67 |
|
|
|
5 |
A' |
1329 |
1136 |
281.29 |
|
|
|
6 |
A' |
938 |
802 |
24.20 |
|
|
|
7 |
A' |
866 |
740 |
39.13 |
|
|
|
8 |
A' |
695 |
594 |
36.23 |
|
|
|
9 |
A' |
580 |
496 |
9.60 |
|
|
|
10 |
A' |
386 |
330 |
0.34 |
|
|
|
11 |
A' |
202 |
172 |
2.10 |
|
|
|
12 |
A" |
3354 |
2866 |
0.91 |
|
|
|
13 |
A" |
1470 |
1256 |
213.50 |
|
|
|
14 |
A" |
1254 |
1072 |
85.20 |
|
|
|
15 |
A" |
1008 |
862 |
8.34 |
|
|
|
16 |
A" |
579 |
495 |
3.35 |
|
|
|
17 |
A" |
379 |
324 |
1.25 |
|
|
|
18 |
A" |
108 |
92 |
4.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10492.6 cm
-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 8967.0 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 ROHF/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.407 |
|
|
|
2 |
C |
1.093 |
|
|
|
3 |
Cl |
-0.040 |
|
|
|
4 |
H |
0.201 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
F |
-0.361 |
|
|
|
7 |
F |
-0.344 |
|
|
|
8 |
F |
-0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.215 |
1.658 |
0.000 |
2.056 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.963 |
-2.848 |
0.000 |
y |
-2.848 |
-39.833 |
0.000 |
z |
0.000 |
0.000 |
-39.469 |
|
Traceless |
| x | y | z |
x |
-1.312 |
-2.848 |
0.000 |
y |
-2.848 |
0.383 |
0.000 |
z |
0.000 |
0.000 |
0.929 |
|
Polar |
3z2-r2 | 1.858 |
x2-y2 | -1.130 |
xy | -2.848 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
185.589 |
(<r2>)1/2 |
13.623 |