Vibrational Frequencies calculated at B3LYPultrafine/3-21G
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' |
2660 |
2567 |
79.98 |
124.29 |
0.33 |
0.50 |
2 |
A' |
1830 |
1766 |
47.81 |
11.57 |
0.35 |
0.52 |
3 |
A' |
1115 |
1076 |
30.13 |
17.13 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 2802.4 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2704.0 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 B3LYPultrafine/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.153 |
|
|
|
2 |
H |
0.186 |
|
|
|
3 |
O |
-0.339 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.020 |
1.282 |
0.000 |
1.638 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.160 |
-1.070 |
0.000 |
y |
-1.070 |
-11.600 |
0.000 |
z |
0.000 |
0.000 |
-10.632 |
|
Traceless |
| x | y | z |
x |
-0.045 |
-1.070 |
0.000 |
y |
-1.070 |
-0.703 |
0.000 |
z |
0.000 |
0.000 |
0.748 |
|
Polar |
3z2-r2 | 1.496 |
x2-y2 | 0.439 |
xy | -1.070 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.386 |
-0.359 |
0.000 |
y |
-0.359 |
2.327 |
0.000 |
z |
0.000 |
0.000 |
0.911 |
<r2> (average value of r
2) Å
2
<r2> |
14.371 |
(<r2>)1/2 |
3.791 |