Vibrational Frequencies calculated at HF/CEP-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' |
3275 |
2941 |
63.60 |
|
|
|
| 2 |
A' |
1995 |
1791 |
462.74 |
|
|
|
| 3 |
A' |
1490 |
1338 |
18.34 |
|
|
|
| 4 |
A' |
1185 |
1064 |
148.60 |
|
|
|
| 5 |
A' |
631 |
566 |
52.55 |
|
|
|
| 6 |
A" |
1132 |
1016 |
1.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4853.3 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 4358.3 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/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.049 |
|
|
|
| 2 |
H |
0.175 |
|
|
|
| 3 |
O |
-0.194 |
|
|
|
| 4 |
O |
-0.030 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.842 |
1.932 |
0.000 |
2.669 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.236 |
-1.073 |
0.000 |
| y |
-1.073 |
-14.480 |
0.000 |
| z |
0.000 |
0.000 |
-15.970 |
|
| Traceless |
| | x | y | z |
| x |
-5.011 |
-1.073 |
0.000 |
| y |
-1.073 |
3.623 |
0.000 |
| z |
0.000 |
0.000 |
1.389 |
|
| Polar |
| 3z2-r2 | 2.778 |
| x2-y2 | -5.756 |
| xy | -1.073 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
2.856 |
-0.096 |
0.000 |
| y |
-0.096 |
1.967 |
0.000 |
| z |
0.000 |
0.000 |
1.381 |
<r2> (average value of r
2) Å
2
| <r2> |
28.790 |
| (<r2>)1/2 |
5.366 |