Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
2662 |
2556 |
92.34 |
137.23 |
0.34 |
0.51 |
2 |
A' |
1947 |
1870 |
78.18 |
15.52 |
0.41 |
0.58 |
3 |
A' |
1131 |
1086 |
35.14 |
15.19 |
0.73 |
0.84 |
Unscaled Zero Point Vibrational Energy (zpe) 2869.7 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 2755.8 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.099 |
|
|
|
2 |
H |
0.151 |
|
|
|
3 |
O |
-0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.890 |
1.276 |
0.000 |
1.556 |
CHELPG |
-0.729 |
1.349 |
0.000 |
1.533 |
AIM |
-0.168 |
-2.070 |
0.000 |
2.077 |
ESP |
-0.781 |
1.311 |
0.000 |
1.526 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.108 |
-0.964 |
0.000 |
y |
-0.964 |
-11.347 |
0.000 |
z |
0.000 |
0.000 |
-10.611 |
|
Traceless |
| x | y | z |
x |
-0.129 |
-0.964 |
0.000 |
y |
-0.964 |
-0.487 |
0.000 |
z |
0.000 |
0.000 |
0.616 |
|
Polar |
3z2-r2 | 1.232 |
x2-y2 | 0.239 |
xy | -0.964 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.695 |
-0.369 |
0.000 |
y |
-0.369 |
2.513 |
0.000 |
z |
0.000 |
0.000 |
1.105 |
<r2> (average value of r
2) Å
2
<r2> |
14.083 |
(<r2>)1/2 |
3.753 |