Vibrational Frequencies calculated at B3LYPultrafine/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2964 |
2849 |
70.77 |
|
|
|
2 |
A1 |
1704 |
1638 |
62.42 |
|
|
|
3 |
A1 |
1530 |
1471 |
17.01 |
|
|
|
4 |
B1 |
1201 |
1154 |
17.47 |
|
|
|
5 |
B2 |
3044 |
2926 |
131.08 |
|
|
|
6 |
B2 |
1249 |
1201 |
5.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5846.0 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 5619.8 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.200 |
|
|
|
2 |
C |
-0.150 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.752 |
2.752 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.677 |
0.000 |
0.000 |
y |
0.000 |
-11.343 |
0.000 |
z |
0.000 |
0.000 |
-12.249 |
|
Traceless |
| x | y | z |
x |
0.119 |
0.000 |
0.000 |
y |
0.000 |
0.620 |
0.000 |
z |
0.000 |
0.000 |
-0.739 |
|
Polar |
3z2-r2 | -1.478 |
x2-y2 | -0.334 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.959 |
0.000 |
0.000 |
y |
0.000 |
1.722 |
0.000 |
z |
0.000 |
0.000 |
2.707 |
<r2> (average value of r
2) Å
2
<r2> |
17.321 |
(<r2>)1/2 |
4.162 |