Vibrational Frequencies calculated at SVWN/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' |
3138 |
3113 |
10.45 |
|
|
|
2 |
A' |
3122 |
3097 |
7.06 |
|
|
|
3 |
A' |
1682 |
1668 |
27.46 |
|
|
|
4 |
A' |
1259 |
1249 |
0.35 |
|
|
|
5 |
A' |
1182 |
1173 |
24.23 |
|
|
|
6 |
A' |
1156 |
1147 |
167.89 |
|
|
|
7 |
A' |
888 |
881 |
45.91 |
|
|
|
8 |
A' |
451 |
447 |
1.46 |
|
|
|
9 |
A' |
260 |
258 |
4.95 |
|
|
|
10 |
A" |
872 |
865 |
58.65 |
|
|
|
11 |
A" |
792 |
785 |
9.53 |
|
|
|
12 |
A" |
268 |
266 |
0.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7534.3 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 7474.7 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 SVWN/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.272 |
|
|
|
2 |
C |
-0.085 |
|
|
|
3 |
Cl |
-0.119 |
|
|
|
4 |
F |
-0.321 |
|
|
|
5 |
H |
0.362 |
|
|
|
6 |
H |
0.434 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.032 |
-0.106 |
0.000 |
0.111 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.771 |
-0.794 |
0.000 |
y |
-0.794 |
-26.586 |
0.000 |
z |
0.000 |
0.000 |
-30.711 |
|
Traceless |
| x | y | z |
x |
-4.123 |
-0.794 |
0.000 |
y |
-0.794 |
5.155 |
0.000 |
z |
0.000 |
0.000 |
-1.033 |
|
Polar |
3z2-r2 | -2.065 |
x2-y2 | -6.186 |
xy | -0.794 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.587 |
-0.353 |
-0.002 |
y |
-0.353 |
5.748 |
0.000 |
z |
-0.002 |
0.000 |
4.531 |
<r2> (average value of r
2) Å
2
<r2> |
123.203 |
(<r2>)1/2 |
11.100 |