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' |
3404 |
3099 |
7.14 |
|
|
|
2 |
A' |
3373 |
3070 |
5.82 |
|
|
|
3 |
A' |
1872 |
1704 |
82.30 |
|
|
|
4 |
A' |
1478 |
1346 |
30.51 |
|
|
|
5 |
A' |
1367 |
1245 |
49.93 |
|
|
|
6 |
A' |
1171 |
1066 |
107.45 |
|
|
|
7 |
A' |
869 |
791 |
18.21 |
|
|
|
8 |
A' |
706 |
643 |
31.50 |
|
|
|
9 |
A' |
216 |
196 |
1.74 |
|
|
|
10 |
A" |
1041 |
948 |
0.34 |
|
|
|
11 |
A" |
850 |
773 |
47.05 |
|
|
|
12 |
A" |
502 |
457 |
8.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8424.4 cm
-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7669.6 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.348 |
|
|
|
2 |
C |
-0.207 |
|
|
|
3 |
Cl |
-0.189 |
|
|
|
4 |
F |
-0.340 |
|
|
|
5 |
H |
0.478 |
|
|
|
6 |
H |
0.606 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.021 |
2.157 |
0.000 |
2.386 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.558 |
2.537 |
0.000 |
y |
2.537 |
-27.633 |
0.000 |
z |
0.000 |
0.000 |
-30.729 |
|
Traceless |
| x | y | z |
x |
0.623 |
2.537 |
0.000 |
y |
2.537 |
2.010 |
0.000 |
z |
0.000 |
0.000 |
-2.633 |
|
Polar |
3z2-r2 | -5.266 |
x2-y2 | -0.925 |
xy | 2.537 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.792 |
0.286 |
0.000 |
y |
0.286 |
5.300 |
0.000 |
z |
0.000 |
0.000 |
4.295 |
<r2> (average value of r
2) Å
2
<r2> |
102.975 |
(<r2>)1/2 |
10.148 |