Vibrational Frequencies calculated at B97D3/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' |
3505 |
3505 |
5.59 |
|
|
|
2 |
A' |
3340 |
3340 |
47.26 |
|
|
|
3 |
A' |
1772 |
1772 |
71.47 |
|
|
|
4 |
A' |
1492 |
1492 |
4.65 |
|
|
|
5 |
A' |
1277 |
1277 |
117.61 |
|
|
|
6 |
A' |
998 |
998 |
5.93 |
|
|
|
7 |
A' |
664 |
664 |
39.74 |
|
|
|
8 |
A' |
400 |
400 |
0.52 |
|
|
|
9 |
A' |
343 |
343 |
1.49 |
|
|
|
10 |
A" |
808 |
808 |
37.30 |
|
|
|
11 |
A" |
700 |
700 |
0.18 |
|
|
|
12 |
A" |
485 |
485 |
1.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7891.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7891.5 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 B97D3/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.133 |
|
|
|
2 |
C |
-0.181 |
|
|
|
3 |
F |
-0.008 |
|
|
|
4 |
Cl |
-0.143 |
|
|
|
5 |
H |
0.096 |
|
|
|
6 |
H |
0.103 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.127 |
1.854 |
0.000 |
1.859 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.720 |
-0.413 |
0.000 |
y |
-0.413 |
-26.832 |
0.000 |
z |
0.000 |
0.000 |
-27.441 |
|
Traceless |
| x | y | z |
x |
1.417 |
-0.413 |
0.000 |
y |
-0.413 |
-0.251 |
0.000 |
z |
0.000 |
0.000 |
-1.165 |
|
Polar |
3z2-r2 | -2.331 |
x2-y2 | 1.112 |
xy | -0.413 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.911 |
-0.519 |
0.000 |
y |
-0.519 |
4.223 |
0.000 |
z |
0.000 |
0.000 |
0.474 |
<r2> (average value of r
2) Å
2
<r2> |
100.898 |
(<r2>)1/2 |
10.045 |