Vibrational Frequencies calculated at SVWN/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 |
3018 |
2969 |
0.21 |
|
|
|
2 |
A |
1358 |
1336 |
21.85 |
|
|
|
3 |
A |
1250 |
1230 |
7.70 |
|
|
|
4 |
A |
1157 |
1138 |
229.88 |
|
|
|
5 |
A |
1088 |
1071 |
27.67 |
|
|
|
6 |
A |
824 |
811 |
83.27 |
|
|
|
7 |
A |
455 |
448 |
3.25 |
|
|
|
8 |
A |
305 |
300 |
1.01 |
|
|
|
9 |
A |
159 |
156 |
0.70 |
|
|
|
10 |
A |
80 |
79 |
0.58 |
|
|
|
11 |
B |
3031 |
2981 |
13.01 |
|
|
|
12 |
B |
1298 |
1277 |
5.01 |
|
|
|
13 |
B |
1184 |
1164 |
24.61 |
|
|
|
14 |
B |
1142 |
1123 |
24.24 |
|
|
|
15 |
B |
812 |
799 |
102.95 |
|
|
|
16 |
B |
430 |
423 |
9.45 |
|
|
|
17 |
B |
380 |
374 |
6.58 |
|
|
|
18 |
B |
322 |
317 |
12.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9145.7 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 8996.7 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 SVWN/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.001 |
|
|
|
2 |
C |
-0.001 |
|
|
|
3 |
H |
0.198 |
|
|
|
4 |
H |
0.198 |
|
|
|
5 |
F |
-0.199 |
|
|
|
6 |
F |
-0.199 |
|
|
|
7 |
Cl |
0.002 |
|
|
|
8 |
Cl |
0.002 |
|
|
|
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 |
0.142 |
0.142 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.269 |
-2.144 |
0.000 |
y |
-2.144 |
-49.141 |
0.000 |
z |
0.000 |
0.000 |
-48.674 |
|
Traceless |
| x | y | z |
x |
4.638 |
-2.144 |
0.000 |
y |
-2.144 |
-2.670 |
0.000 |
z |
0.000 |
0.000 |
-1.969 |
|
Polar |
3z2-r2 | -3.938 |
x2-y2 | 4.872 |
xy | -2.144 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.181 |
0.745 |
0.000 |
y |
0.745 |
6.575 |
0.000 |
z |
0.000 |
0.000 |
7.006 |
<r2> (average value of r
2) Å
2
<r2> |
242.329 |
(<r2>)1/2 |
15.567 |