Vibrational Frequencies calculated at HF/aug-cc-pVDZ
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 |
3420 |
3114 |
0.00 |
|
|
|
2 |
Ag |
1925 |
1753 |
0.00 |
|
|
|
3 |
Ag |
1410 |
1284 |
0.00 |
|
|
|
4 |
Ag |
1232 |
1122 |
0.00 |
|
|
|
5 |
Ag |
598 |
544 |
0.00 |
|
|
|
6 |
Au |
1017 |
926 |
82.72 |
|
|
|
7 |
Au |
373 |
340 |
6.09 |
|
|
|
8 |
Bg |
949 |
864 |
0.00 |
|
|
|
9 |
Bu |
3411 |
3106 |
13.77 |
|
|
|
10 |
Bu |
1395 |
1271 |
20.08 |
|
|
|
11 |
Bu |
1249 |
1137 |
386.98 |
|
|
|
12 |
Bu |
347 |
316 |
14.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8662.6 cm
-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 7888.2 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 HF/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.742 |
|
|
|
2 |
C |
0.742 |
|
|
|
3 |
F |
-0.594 |
|
|
|
4 |
F |
-0.594 |
|
|
|
5 |
H |
-0.148 |
|
|
|
6 |
H |
-0.148 |
|
|
|
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 |
-18.906 |
-2.997 |
0.000 |
y |
-2.997 |
-26.525 |
0.000 |
z |
0.000 |
0.000 |
-22.618 |
|
Traceless |
| x | y | z |
x |
5.665 |
-2.997 |
0.000 |
y |
-2.997 |
-5.762 |
0.000 |
z |
0.000 |
0.000 |
0.097 |
|
Polar |
3z2-r2 | 0.194 |
x2-y2 | 7.618 |
xy | -2.997 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.807 |
-0.560 |
0.000 |
y |
-0.560 |
4.824 |
0.000 |
z |
0.000 |
0.000 |
2.943 |
<r2> (average value of r
2) Å
2
<r2> |
79.592 |
(<r2>)1/2 |
8.921 |