Vibrational Frequencies calculated at B3LYP/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' |
3272 |
3147 |
8.63 |
|
|
|
2 |
A' |
3225 |
3102 |
2.84 |
|
|
|
3 |
A' |
1732 |
1666 |
38.57 |
|
|
|
4 |
A' |
1409 |
1356 |
12.82 |
|
|
|
5 |
A' |
1296 |
1247 |
12.30 |
|
|
|
6 |
A' |
1087 |
1046 |
63.84 |
|
|
|
7 |
A' |
799 |
768 |
12.74 |
|
|
|
8 |
A' |
655 |
630 |
26.09 |
|
|
|
9 |
A' |
195 |
188 |
1.45 |
|
|
|
10 |
A" |
967 |
930 |
0.11 |
|
|
|
11 |
A" |
784 |
754 |
55.07 |
|
|
|
12 |
A" |
470 |
452 |
9.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7944.3 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 7642.4 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 B3LYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.391 |
|
|
|
2 |
C |
0.146 |
|
|
|
3 |
Cl |
0.031 |
|
|
|
4 |
F |
-0.255 |
|
|
|
5 |
H |
0.249 |
|
|
|
6 |
H |
0.220 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.077 |
2.077 |
0.000 |
2.340 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.111 |
2.415 |
0.000 |
y |
2.415 |
-26.980 |
0.000 |
z |
0.000 |
0.000 |
-30.404 |
|
Traceless |
| x | y | z |
x |
0.580 |
2.415 |
0.000 |
y |
2.415 |
2.278 |
0.000 |
z |
0.000 |
0.000 |
-2.858 |
|
Polar |
3z2-r2 | -5.716 |
x2-y2 | -1.132 |
xy | 2.415 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.446 |
0.393 |
0.000 |
y |
0.393 |
4.087 |
0.000 |
z |
0.000 |
0.000 |
1.688 |
<r2> (average value of r
2) Å
2
<r2> |
104.036 |
(<r2>)1/2 |
10.200 |