Vibrational Frequencies calculated at B1B95/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
2159 |
2065 |
787.42 |
18.05 |
0.60 |
0.75 |
2 |
Σ |
898 |
859 |
10.59 |
19.02 |
0.15 |
0.26 |
3 |
Π |
510 |
488 |
4.06 |
1.33 |
0.75 |
0.86 |
3 |
Π |
510 |
488 |
4.06 |
1.33 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2038.3 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 1949.8 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.203 |
|
|
|
2 |
O |
-0.256 |
|
|
|
3 |
S |
0.053 |
|
|
|
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 |
0.731 |
0.731 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.198 |
0.000 |
0.000 |
y |
0.000 |
-23.198 |
0.000 |
z |
0.000 |
0.000 |
-24.941 |
|
Traceless |
| x | y | z |
x |
0.872 |
0.000 |
0.000 |
y |
0.000 |
0.872 |
0.000 |
z |
0.000 |
0.000 |
-1.743 |
|
Polar |
3z2-r2 | -3.486 |
x2-y2 | 0.000 |
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 |
2.519 |
0.000 |
0.000 |
y |
0.000 |
2.519 |
0.000 |
z |
0.000 |
0.000 |
7.391 |
<r2> (average value of r
2) Å
2
<r2> |
56.461 |
(<r2>)1/2 |
7.514 |