Vibrational Frequencies calculated at BLYP/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 |
3054 |
3035 |
1.16 |
|
|
|
2 |
A |
1367 |
1358 |
1.03 |
|
|
|
3 |
A |
1265 |
1256 |
19.74 |
|
|
|
4 |
A |
1053 |
1047 |
145.82 |
|
|
|
5 |
A |
989 |
983 |
24.06 |
|
|
|
6 |
A |
730 |
726 |
94.57 |
|
|
|
7 |
A |
397 |
395 |
8.91 |
|
|
|
8 |
A |
276 |
274 |
1.16 |
|
|
|
9 |
A |
153 |
152 |
1.30 |
|
|
|
10 |
A |
71 |
71 |
0.48 |
|
|
|
11 |
B |
3069 |
3049 |
14.14 |
|
|
|
12 |
B |
1309 |
1301 |
1.70 |
|
|
|
13 |
B |
1219 |
1211 |
25.97 |
|
|
|
14 |
B |
1027 |
1020 |
11.76 |
|
|
|
15 |
B |
691 |
687 |
114.61 |
|
|
|
16 |
B |
383 |
380 |
10.05 |
|
|
|
17 |
B |
343 |
340 |
16.74 |
|
|
|
18 |
B |
310 |
308 |
6.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8853.6 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 8796.1 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 BLYP/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.021 |
|
|
|
2 |
C |
-0.021 |
|
|
|
3 |
H |
0.256 |
|
|
|
4 |
H |
0.256 |
|
|
|
5 |
F |
-0.218 |
|
|
|
6 |
F |
-0.218 |
|
|
|
7 |
Cl |
-0.016 |
|
|
|
8 |
Cl |
-0.016 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.237 |
0.237 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.522 |
-2.468 |
0.000 |
y |
-2.468 |
-50.450 |
0.000 |
z |
0.000 |
0.000 |
-49.730 |
|
Traceless |
| x | y | z |
x |
5.569 |
-2.468 |
0.000 |
y |
-2.468 |
-3.324 |
0.000 |
z |
0.000 |
0.000 |
-2.244 |
|
Polar |
3z2-r2 | -4.489 |
x2-y2 | 5.929 |
xy | -2.468 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.631 |
0.863 |
0.000 |
y |
0.863 |
6.307 |
0.000 |
z |
0.000 |
0.000 |
7.107 |
<r2> (average value of r
2) Å
2
<r2> |
256.548 |
(<r2>)1/2 |
16.017 |