Vibrational Frequencies calculated at BLYP/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 |
Ag |
3005 |
2981 |
0.00 |
|
|
|
2 |
Ag |
1424 |
1412 |
0.00 |
|
|
|
3 |
Ag |
1103 |
1095 |
0.00 |
|
|
|
4 |
Ag |
1079 |
1070 |
0.00 |
|
|
|
5 |
Ag |
594 |
589 |
0.00 |
|
|
|
6 |
Ag |
342 |
339 |
0.00 |
|
|
|
7 |
Au |
1343 |
1332 |
45.67 |
|
|
|
8 |
Au |
1099 |
1090 |
342.70 |
|
|
|
9 |
Au |
192 |
191 |
1.89 |
|
|
|
10 |
Au |
79 |
79 |
1.57 |
|
|
|
11 |
Bg |
1369 |
1358 |
0.00 |
|
|
|
12 |
Bg |
1065 |
1057 |
0.00 |
|
|
|
13 |
Bg |
462 |
459 |
0.00 |
|
|
|
14 |
Bu |
3016 |
2992 |
76.87 |
|
|
|
15 |
Bu |
1293 |
1282 |
31.27 |
|
|
|
16 |
Bu |
1087 |
1078 |
193.24 |
|
|
|
17 |
Bu |
510 |
506 |
6.77 |
|
|
|
18 |
Bu |
399 |
396 |
39.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9731.2 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 9652.4 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.364 |
|
|
|
2 |
C |
0.364 |
|
|
|
3 |
H |
0.130 |
|
|
|
4 |
H |
0.130 |
|
|
|
5 |
F |
-0.247 |
|
|
|
6 |
F |
-0.247 |
|
|
|
7 |
F |
-0.247 |
|
|
|
8 |
F |
-0.247 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.400 |
-2.223 |
0.000 |
y |
-2.223 |
-33.722 |
0.000 |
z |
0.000 |
0.000 |
-33.935 |
|
Traceless |
| x | y | z |
x |
5.429 |
-2.223 |
0.000 |
y |
-2.223 |
-2.555 |
0.000 |
z |
0.000 |
0.000 |
-2.874 |
|
Polar |
3z2-r2 | -5.748 |
x2-y2 | 5.323 |
xy | -2.223 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.604 |
-0.017 |
0.000 |
y |
-0.017 |
3.687 |
0.000 |
z |
0.000 |
0.000 |
3.798 |
<r2> (average value of r
2) Å
2
<r2> |
145.704 |
(<r2>)1/2 |
12.071 |