Vibrational Frequencies calculated at HF/6-31+G**
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 |
4070 |
3680 |
0.00 |
|
|
|
2 |
Ag |
2062 |
1865 |
0.00 |
|
|
|
3 |
Ag |
1604 |
1451 |
0.00 |
|
|
|
4 |
Ag |
1337 |
1209 |
0.00 |
|
|
|
5 |
Ag |
917 |
829 |
0.00 |
|
|
|
6 |
Ag |
610 |
551 |
0.00 |
|
|
|
7 |
Ag |
454 |
410 |
0.00 |
|
|
|
8 |
Au |
681 |
616 |
274.37 |
|
|
|
9 |
Au |
525 |
474 |
101.28 |
|
|
|
10 |
Au |
117 |
106 |
8.82 |
|
|
|
11 |
Bg |
904 |
818 |
0.00 |
|
|
|
12 |
Bg |
673 |
609 |
0.00 |
|
|
|
13 |
Bu |
4073 |
3682 |
377.57 |
|
|
|
14 |
Bu |
2051 |
1854 |
783.08 |
|
|
|
15 |
Bu |
1452 |
1313 |
998.55 |
|
|
|
16 |
Bu |
1314 |
1188 |
5.55 |
|
|
|
17 |
Bu |
739 |
668 |
31.84 |
|
|
|
18 |
Bu |
296 |
268 |
52.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11938.4 cm
-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 10794.7 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 HF/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.672 |
|
|
|
2 |
C |
0.672 |
|
|
|
3 |
O |
-0.540 |
|
|
|
4 |
O |
-0.540 |
|
|
|
5 |
O |
-0.542 |
|
|
|
6 |
O |
-0.542 |
|
|
|
7 |
H |
0.410 |
|
|
|
8 |
H |
0.410 |
|
|
|
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 |
-30.620 |
4.449 |
0.000 |
y |
4.449 |
-44.249 |
0.000 |
z |
0.000 |
0.000 |
-31.780 |
|
Traceless |
| x | y | z |
x |
7.394 |
4.449 |
0.000 |
y |
4.449 |
-13.049 |
0.000 |
z |
0.000 |
0.000 |
5.655 |
|
Polar |
3z2-r2 | 11.309 |
x2-y2 | 13.629 |
xy | 4.449 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.274 |
-0.530 |
0.000 |
y |
-0.530 |
4.761 |
0.000 |
z |
0.000 |
0.000 |
3.012 |
<r2> (average value of r
2) Å
2
<r2> |
133.520 |
(<r2>)1/2 |
11.555 |