Vibrational Frequencies calculated at B97D3/3-21G*
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' |
3208 |
3208 |
8.05 |
|
|
|
2 |
A' |
3168 |
3168 |
6.43 |
|
|
|
3 |
A' |
1662 |
1662 |
14.21 |
|
|
|
4 |
A' |
1340 |
1340 |
1.77 |
|
|
|
5 |
A' |
1246 |
1246 |
3.66 |
|
|
|
6 |
A' |
1122 |
1122 |
97.27 |
|
|
|
7 |
A' |
822 |
822 |
51.50 |
|
|
|
8 |
A' |
431 |
431 |
1.55 |
|
|
|
9 |
A' |
269 |
269 |
5.44 |
|
|
|
10 |
A" |
934 |
934 |
70.71 |
|
|
|
11 |
A" |
807 |
807 |
22.82 |
|
|
|
12 |
A" |
266 |
266 |
1.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7638.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7638.3 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 B97D3/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.395 |
|
|
|
2 |
C |
0.122 |
|
|
|
3 |
Cl |
0.031 |
|
|
|
4 |
F |
-0.250 |
|
|
|
5 |
H |
0.263 |
|
|
|
6 |
H |
0.229 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.231 |
-0.132 |
0.000 |
0.266 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.389 |
-0.682 |
0.000 |
y |
-0.682 |
-26.059 |
0.000 |
z |
0.000 |
0.000 |
-30.320 |
|
Traceless |
| x | y | z |
x |
-4.199 |
-0.682 |
0.000 |
y |
-0.682 |
5.295 |
0.000 |
z |
0.000 |
0.000 |
-1.096 |
|
Polar |
3z2-r2 | -2.193 |
x2-y2 | -6.330 |
xy | -0.682 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.969 |
-0.294 |
0.000 |
y |
-0.294 |
3.850 |
0.000 |
z |
0.000 |
0.000 |
1.705 |
<r2> (average value of r
2) Å
2
<r2> |
127.683 |
(<r2>)1/2 |
11.300 |