Vibrational Frequencies calculated at HF/6-311+G(3df,2p)
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 |
3154 |
2866 |
0.00 |
197.01 |
0.25 |
0.40 |
2 |
Ag |
2029 |
1844 |
0.00 |
67.45 |
0.38 |
0.55 |
3 |
Ag |
1496 |
1360 |
0.00 |
7.13 |
0.30 |
0.47 |
4 |
Ag |
1176 |
1068 |
0.00 |
8.55 |
0.63 |
0.77 |
5 |
Ag |
605 |
550 |
0.00 |
3.69 |
0.20 |
0.33 |
6 |
Au |
907 |
824 |
0.42 |
0.00 |
0.00 |
0.00 |
7 |
Au |
141 |
128 |
47.25 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
1206 |
1096 |
0.00 |
4.21 |
0.75 |
0.86 |
9 |
Bu |
3153 |
2865 |
95.60 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1994 |
1811 |
334.99 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1456 |
1323 |
20.81 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
374 |
340 |
67.90 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8845.4 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 8036.9 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.553 |
|
|
|
2 |
C |
0.553 |
|
|
|
3 |
H |
0.141 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
O |
-0.694 |
|
|
|
6 |
O |
-0.694 |
|
|
|
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 |
-20.841 |
-3.867 |
0.000 |
y |
-3.867 |
-31.622 |
0.000 |
z |
0.000 |
0.000 |
-21.245 |
|
Traceless |
| x | y | z |
x |
5.592 |
-3.867 |
0.000 |
y |
-3.867 |
-10.579 |
0.000 |
z |
0.000 |
0.000 |
4.987 |
|
Polar |
3z2-r2 | 9.974 |
x2-y2 | 10.781 |
xy | -3.867 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.349 |
0.649 |
0.000 |
y |
0.649 |
5.410 |
0.000 |
z |
0.000 |
0.000 |
2.799 |
<r2> (average value of r
2) Å
2
<r2> |
73.467 |
(<r2>)1/2 |
8.571 |