Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
3412 |
3117 |
20.99 |
|
|
|
2 |
A' |
3274 |
2991 |
10.90 |
|
|
|
3 |
A' |
1761 |
1609 |
24.82 |
|
|
|
4 |
A' |
1412 |
1290 |
28.29 |
|
|
|
5 |
A' |
1282 |
1171 |
13.10 |
|
|
|
6 |
A' |
1122 |
1025 |
11.97 |
|
|
|
7 |
A' |
831 |
759 |
16.16 |
|
|
|
8 |
A' |
650 |
594 |
10.60 |
|
|
|
9 |
A' |
170 |
155 |
0.47 |
|
|
|
10 |
A" |
860 |
786 |
0.19 |
|
|
|
11 |
A" |
709 |
648 |
23.75 |
|
|
|
12 |
A" |
414 |
378 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7948.5 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 7261.7 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.095 |
|
|
|
2 |
C |
0.005 |
|
|
|
3 |
Cl |
-0.112 |
|
|
|
4 |
F |
-0.011 |
|
|
|
5 |
H |
0.115 |
|
|
|
6 |
H |
0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.822 |
1.254 |
0.000 |
2.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.555 |
0.529 |
0.000 |
y |
0.529 |
-24.843 |
0.000 |
z |
0.000 |
0.000 |
-27.433 |
|
Traceless |
| x | y | z |
x |
-0.417 |
0.529 |
0.000 |
y |
0.529 |
2.151 |
0.000 |
z |
0.000 |
0.000 |
-1.734 |
|
Polar |
3z2-r2 | -3.467 |
x2-y2 | -1.712 |
xy | 0.529 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.356 |
0.235 |
0.000 |
y |
0.235 |
2.596 |
0.000 |
z |
0.000 |
0.000 |
0.491 |
<r2> (average value of r
2) Å
2
<r2> |
107.958 |
(<r2>)1/2 |
10.390 |