Vibrational Frequencies calculated at BLYP/STO-3G
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' |
2776 |
2569 |
18.27 |
45.30 |
0.34 |
0.50 |
2 |
A' |
1778 |
1645 |
2.87 |
7.44 |
0.19 |
0.32 |
3 |
A' |
1115 |
1032 |
32.15 |
7.02 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2834.6 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 2622.5 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.029 |
|
|
|
2 |
H |
0.069 |
|
|
|
3 |
O |
-0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.810 |
0.488 |
0.000 |
0.946 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-9.857 |
-0.796 |
0.000 |
y |
-0.796 |
-10.781 |
0.000 |
z |
0.000 |
0.000 |
-9.592 |
|
Traceless |
| x | y | z |
x |
0.330 |
-0.796 |
0.000 |
y |
-0.796 |
-1.057 |
0.000 |
z |
0.000 |
0.000 |
0.727 |
|
Polar |
3z2-r2 | 1.454 |
x2-y2 | 0.924 |
xy | -0.796 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.740 |
-0.214 |
0.000 |
y |
-0.214 |
1.475 |
0.000 |
z |
0.000 |
0.000 |
0.509 |
<r2> (average value of r
2) Å
2
<r2> |
14.170 |
(<r2>)1/2 |
3.764 |