Vibrational Frequencies calculated at B3LYP/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' |
3488 |
3113 |
0.97 |
|
|
|
2 |
A' |
3317 |
2960 |
2.09 |
|
|
|
3 |
A' |
1643 |
1466 |
1.98 |
|
|
|
4 |
A' |
1528 |
1363 |
5.67 |
|
|
|
5 |
A' |
1301 |
1161 |
119.06 |
|
|
|
6 |
A' |
1158 |
1033 |
90.98 |
|
|
|
7 |
A' |
918 |
819 |
63.09 |
|
|
|
8 |
A' |
655 |
585 |
52.09 |
|
|
|
9 |
A' |
494 |
441 |
12.44 |
|
|
|
10 |
A' |
396 |
353 |
2.49 |
|
|
|
11 |
A' |
270 |
241 |
1.36 |
|
|
|
12 |
A" |
3504 |
3127 |
1.71 |
|
|
|
13 |
A" |
1642 |
1465 |
0.84 |
|
|
|
14 |
A" |
1389 |
1239 |
118.67 |
|
|
|
15 |
A" |
1043 |
931 |
3.59 |
|
|
|
16 |
A" |
394 |
352 |
1.07 |
|
|
|
17 |
A" |
287 |
256 |
1.83 |
|
|
|
18 |
A" |
166 |
148 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11796.0 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 10526.8 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.261 |
|
|
|
2 |
C |
-0.233 |
|
|
|
3 |
Cl |
-0.226 |
|
|
|
4 |
F |
-0.054 |
|
|
|
5 |
F |
-0.054 |
|
|
|
6 |
H |
0.096 |
|
|
|
7 |
H |
0.106 |
|
|
|
8 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.510 |
1.137 |
0.000 |
2.756 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.585 |
-0.671 |
0.000 |
y |
-0.671 |
-30.337 |
0.000 |
z |
0.000 |
0.000 |
-31.912 |
|
Traceless |
| x | y | z |
x |
-2.461 |
-0.671 |
0.000 |
y |
-0.671 |
2.412 |
0.000 |
z |
0.000 |
0.000 |
0.049 |
|
Polar |
3z2-r2 | 0.098 |
x2-y2 | -3.248 |
xy | -0.671 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.967 |
-0.071 |
0.000 |
y |
-0.071 |
1.987 |
0.000 |
z |
0.000 |
0.000 |
2.060 |
<r2> (average value of r
2) Å
2
<r2> |
138.975 |
(<r2>)1/2 |
11.789 |