Vibrational Frequencies calculated at B2PLYP/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 |
A' |
2705 |
2705 |
73.83 |
190.81 |
0.40 |
0.58 |
2 |
A' |
1899 |
1899 |
74.16 |
17.40 |
0.44 |
0.61 |
3 |
A' |
1116 |
1116 |
39.02 |
4.17 |
0.51 |
0.68 |
Unscaled Zero Point Vibrational Energy (zpe) 2859.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2859.6 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.172 |
|
|
|
2 |
H |
0.172 |
|
|
|
3 |
O |
-0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.986 |
1.330 |
0.000 |
1.656 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.586 |
-1.195 |
-0.002 |
y |
-1.195 |
-11.766 |
-0.004 |
z |
-0.002 |
-0.004 |
-11.049 |
|
Traceless |
| x | y | z |
x |
-0.179 |
-1.195 |
-0.002 |
y |
-1.195 |
-0.448 |
-0.004 |
z |
-0.002 |
-0.004 |
0.627 |
|
Polar |
3z2-r2 | 1.254 |
x2-y2 | 0.179 |
xy | -1.195 |
xz | -0.002 |
yz | -0.004 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.426 |
-0.168 |
0.001 |
y |
-0.168 |
3.104 |
0.000 |
z |
0.001 |
0.000 |
1.826 |
<r2> (average value of r
2) Å
2
<r2> |
14.290 |
(<r2>)1/2 |
3.780 |