Vibrational Frequencies calculated at B3LYP/6-311G*
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' |
2628 |
2540 |
101.54 |
190.38 |
0.37 |
0.54 |
2 |
A' |
1942 |
1877 |
89.34 |
18.73 |
0.56 |
0.72 |
3 |
A' |
1126 |
1088 |
40.51 |
13.45 |
0.72 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2847.9 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2752.0 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.028 |
|
|
|
2 |
H |
0.196 |
|
|
|
3 |
O |
-0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.979 |
1.262 |
0.000 |
1.597 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.865 |
1.299 |
0.000 |
1.560 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.280 |
-1.084 |
0.000 |
y |
-1.084 |
-11.565 |
0.000 |
z |
0.000 |
0.000 |
-10.815 |
|
Traceless |
| x | y | z |
x |
-0.090 |
-1.084 |
0.000 |
y |
-1.084 |
-0.518 |
0.000 |
z |
0.000 |
0.000 |
0.608 |
|
Polar |
3z2-r2 | 1.216 |
x2-y2 | 0.286 |
xy | -1.084 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.848 |
-0.343 |
0.000 |
y |
-0.343 |
2.589 |
0.000 |
z |
0.000 |
0.000 |
1.210 |
<r2> (average value of r
2) Å
2
<r2> |
14.120 |
(<r2>)1/2 |
3.758 |