Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
| 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' |
2665 |
2562 |
81.83 |
137.78 |
0.35 |
0.51 |
| 2 |
A' |
1962 |
1886 |
76.05 |
15.19 |
0.35 |
0.51 |
| 3 |
A' |
1116 |
1073 |
38.47 |
11.81 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2871.1 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 2760.3 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 B3PW91/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.077 |
|
|
|
| 2 |
H |
0.158 |
|
|
|
| 3 |
O |
-0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.864 |
1.224 |
0.000 |
1.498 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-11.042 |
-1.002 |
0.000 |
| y |
-1.002 |
-11.190 |
0.000 |
| z |
0.000 |
0.000 |
-10.611 |
|
| Traceless |
| | x | y | z |
| x |
-0.141 |
-1.002 |
0.000 |
| y |
-1.002 |
-0.364 |
0.000 |
| z |
0.000 |
0.000 |
0.505 |
|
| Polar |
| 3z2-r2 | 1.010 |
| x2-y2 | 0.149 |
| xy | -1.002 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
1.892 |
-0.347 |
0.000 |
| y |
-0.347 |
2.561 |
0.000 |
| z |
0.000 |
0.000 |
1.354 |
<r2> (average value of r
2) Å
2
| <r2> |
13.974 |
| (<r2>)1/2 |
3.738 |