Vibrational Frequencies calculated at B3PW91/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 |
3303 |
2923 |
0.48 |
|
|
|
2 |
A |
1446 |
1280 |
15.68 |
|
|
|
3 |
A |
1318 |
1167 |
22.00 |
|
|
|
4 |
A |
1243 |
1100 |
111.19 |
|
|
|
5 |
A |
1035 |
916 |
3.00 |
|
|
|
6 |
A |
836 |
740 |
49.50 |
|
|
|
7 |
A |
453 |
401 |
6.71 |
|
|
|
8 |
A |
268 |
237 |
0.14 |
|
|
|
9 |
A |
139 |
123 |
0.66 |
|
|
|
10 |
A |
52 |
46 |
1.32 |
|
|
|
11 |
B |
3309 |
2929 |
0.47 |
|
|
|
12 |
B |
1404 |
1242 |
11.44 |
|
|
|
13 |
B |
1247 |
1104 |
33.07 |
|
|
|
14 |
B |
1245 |
1102 |
0.99 |
|
|
|
15 |
B |
831 |
735 |
74.48 |
|
|
|
16 |
B |
438 |
388 |
11.69 |
|
|
|
17 |
B |
375 |
332 |
5.13 |
|
|
|
18 |
B |
297 |
263 |
11.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9619.3 cm
-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 8513.0 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 B3PW91/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.080 |
|
|
|
2 |
C |
0.080 |
|
|
|
3 |
H |
0.126 |
|
|
|
4 |
H |
0.126 |
|
|
|
5 |
F |
-0.043 |
|
|
|
6 |
F |
-0.043 |
|
|
|
7 |
Cl |
-0.163 |
|
|
|
8 |
Cl |
-0.163 |
|
|
|
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 |
2.382 |
2.382 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.830 |
-3.506 |
0.000 |
y |
-3.506 |
-46.865 |
0.000 |
z |
0.000 |
0.000 |
-45.333 |
|
Traceless |
| x | y | z |
x |
4.270 |
-3.506 |
0.000 |
y |
-3.506 |
-3.284 |
0.000 |
z |
0.000 |
0.000 |
-0.986 |
|
Polar |
3z2-r2 | -1.972 |
x2-y2 | 5.035 |
xy | -3.506 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.419 |
0.852 |
0.000 |
y |
0.852 |
3.063 |
0.000 |
z |
0.000 |
0.000 |
4.445 |
<r2> (average value of r
2) Å
2
<r2> |
261.057 |
(<r2>)1/2 |
16.157 |