Vibrational Frequencies calculated at B3LYP/6-31G*
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 |
3166 |
3041 |
12.85 |
|
|
|
2 |
A |
3146 |
3021 |
14.29 |
|
|
|
3 |
A |
3125 |
3001 |
16.07 |
|
|
|
4 |
A |
3070 |
2948 |
6.60 |
|
|
|
5 |
A |
1516 |
1456 |
2.21 |
|
|
|
6 |
A |
1511 |
1451 |
4.03 |
|
|
|
7 |
A |
1446 |
1388 |
22.09 |
|
|
|
8 |
A |
1400 |
1344 |
13.51 |
|
|
|
9 |
A |
1328 |
1275 |
56.67 |
|
|
|
10 |
A |
1163 |
1117 |
112.96 |
|
|
|
11 |
A |
1139 |
1094 |
25.29 |
|
|
|
12 |
A |
1050 |
1008 |
24.64 |
|
|
|
13 |
A |
922 |
886 |
50.25 |
|
|
|
14 |
A |
666 |
640 |
77.96 |
|
|
|
15 |
A |
473 |
455 |
11.08 |
|
|
|
16 |
A |
371 |
356 |
1.92 |
|
|
|
17 |
A |
321 |
308 |
1.85 |
|
|
|
18 |
A |
263 |
253 |
0.09 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13038.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12521.1 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.102 |
0.251 |
|
0.219 |
2 |
C |
-0.464 |
-0.236 |
|
-0.283 |
3 |
H |
0.182 |
0.083 |
|
0.097 |
4 |
F |
-0.270 |
-0.182 |
|
-0.170 |
5 |
Cl |
-0.083 |
-0.191 |
|
-0.183 |
6 |
H |
0.187 |
0.102 |
|
0.118 |
7 |
H |
0.173 |
0.095 |
|
0.110 |
8 |
H |
0.173 |
0.077 |
|
0.093 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.648 |
-1.295 |
0.931 |
2.294 |
CHELPG |
1.707 |
-1.276 |
0.987 |
2.349 |
AIM |
|
|
|
|
ESP |
1.714 |
-1.275 |
0.985 |
2.352 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.627 |
-1.492 |
0.572 |
y |
-1.492 |
-31.258 |
0.460 |
z |
0.572 |
0.460 |
-29.136 |
|
Traceless |
| x | y | z |
x |
-0.430 |
-1.492 |
0.572 |
y |
-1.492 |
-1.376 |
0.460 |
z |
0.572 |
0.460 |
1.806 |
|
Polar |
3z2-r2 | 3.612 |
x2-y2 | 0.631 |
xy | -1.492 |
xz | 0.572 |
yz | 0.460 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.182 |
0.025 |
0.292 |
y |
0.025 |
4.131 |
0.052 |
z |
0.292 |
0.052 |
3.986 |
<r2> (average value of r
2) Å
2
<r2> |
106.623 |
(<r2>)1/2 |
10.326 |