Vibrational Frequencies calculated at B2PLYP/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 |
A' |
2734 |
2604 |
0.36 |
|
|
|
2 |
A' |
2220 |
2115 |
12.04 |
|
|
|
3 |
A' |
998 |
950 |
14.63 |
|
|
|
4 |
A' |
695 |
662 |
0.22 |
|
|
|
5 |
A' |
312 |
298 |
3.52 |
|
|
|
6 |
A" |
365 |
348 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3662.2 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 3487.9 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 B2PLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.174 |
|
|
|
2 |
C |
0.025 |
|
|
|
3 |
N |
-0.300 |
|
|
|
4 |
H |
0.100 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.101 |
-3.390 |
0.000 |
3.564 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.272 |
-1.659 |
0.000 |
y |
-1.659 |
-29.273 |
0.000 |
z |
0.000 |
0.000 |
-25.831 |
|
Traceless |
| x | y | z |
x |
5.280 |
-1.659 |
0.000 |
y |
-1.659 |
-5.222 |
0.000 |
z |
0.000 |
0.000 |
-0.058 |
|
Polar |
3z2-r2 | -0.117 |
x2-y2 | 7.001 |
xy | -1.659 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.547 |
-0.262 |
0.000 |
y |
-0.262 |
7.458 |
0.000 |
z |
0.000 |
0.000 |
3.366 |
<r2> (average value of r
2) Å
2
<r2> |
62.754 |
(<r2>)1/2 |
7.922 |