Vibrational Frequencies calculated at wB97X-D/CEP-121G*
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' |
2709 |
2709 |
94.05 |
191.84 |
0.40 |
0.57 |
2 |
A' |
1938 |
1938 |
102.14 |
21.05 |
0.46 |
0.63 |
3 |
A' |
1128 |
1128 |
39.89 |
13.91 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 2887.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2887.0 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 wB97X-D/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.008 |
|
|
|
2 |
H |
0.160 |
|
|
|
3 |
O |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.058 |
1.371 |
0.000 |
1.732 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.224 |
-1.171 |
0.000 |
y |
-1.171 |
-11.403 |
0.000 |
z |
0.000 |
0.000 |
-10.754 |
|
Traceless |
| x | y | z |
x |
-0.146 |
-1.171 |
0.000 |
y |
-1.171 |
-0.413 |
0.000 |
z |
0.000 |
0.000 |
0.559 |
|
Polar |
3z2-r2 | 1.119 |
x2-y2 | 0.178 |
xy | -1.171 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.939 |
-0.298 |
0.000 |
y |
-0.298 |
2.769 |
0.000 |
z |
0.000 |
0.000 |
1.291 |
<r2> (average value of r
2) Å
2
<r2> |
12.747 |
(<r2>)1/2 |
3.570 |