Vibrational Frequencies calculated at B3LYPultrafine/TZVP
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' |
2653 |
2555 |
86.52 |
202.09 |
0.40 |
0.57 |
2 |
A' |
1938 |
1867 |
100.22 |
20.35 |
0.53 |
0.69 |
3 |
A' |
1112 |
1071 |
34.13 |
14.21 |
0.73 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 2851.3 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 2746.9 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 B3LYPultrafine/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.072 |
|
|
|
2 |
H |
0.112 |
|
|
|
3 |
O |
-0.184 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.019 |
1.353 |
0.000 |
1.694 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.538 |
-1.123 |
0.000 |
y |
-1.123 |
-11.832 |
0.000 |
z |
0.000 |
0.000 |
-10.939 |
|
Traceless |
| x | y | z |
x |
-0.153 |
-1.123 |
0.000 |
y |
-1.123 |
-0.593 |
0.000 |
z |
0.000 |
0.000 |
0.747 |
|
Polar |
3z2-r2 | 1.493 |
x2-y2 | 0.294 |
xy | -1.123 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.048 |
-0.318 |
0.000 |
y |
-0.318 |
2.924 |
0.000 |
z |
0.000 |
0.000 |
1.371 |
<r2> (average value of r
2) Å
2
<r2> |
14.261 |
(<r2>)1/2 |
3.776 |