Vibrational Frequencies calculated at B3PW91/CEP-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 |
A1 |
2938 |
2812 |
91.68 |
|
|
|
2 |
A1 |
1835 |
1756 |
117.20 |
|
|
|
3 |
A1 |
1531 |
1465 |
6.40 |
|
|
|
4 |
B1 |
1186 |
1135 |
7.59 |
|
|
|
5 |
B2 |
3006 |
2878 |
172.57 |
|
|
|
6 |
B2 |
1255 |
1201 |
10.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5874.5 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 5623.7 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 B3PW91/CEP-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.090 |
|
|
|
2 |
C |
-0.237 |
|
|
|
3 |
H |
0.164 |
|
|
|
4 |
H |
0.164 |
|
|
|
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 |
-2.501 |
2.501 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.481 |
0.000 |
0.000 |
y |
0.000 |
-11.190 |
0.000 |
z |
0.000 |
0.000 |
-11.769 |
|
Traceless |
| x | y | z |
x |
-0.002 |
0.000 |
0.000 |
y |
0.000 |
0.435 |
0.000 |
z |
0.000 |
0.000 |
-0.434 |
|
Polar |
3z2-r2 | -0.867 |
x2-y2 | -0.291 |
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 |
1.177 |
0.000 |
0.000 |
y |
0.000 |
1.827 |
0.000 |
z |
0.000 |
0.000 |
2.655 |
<r2> (average value of r
2) Å
2
<r2> |
15.456 |
(<r2>)1/2 |
3.931 |