Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
3083 |
2991 |
17.67 |
165.30 |
0.11 |
0.20 |
2 |
A1 |
1431 |
1388 |
4.60 |
9.15 |
0.47 |
0.64 |
3 |
A1 |
889 |
863 |
4.52 |
28.71 |
0.29 |
0.45 |
4 |
B1 |
950 |
921 |
49.05 |
0.32 |
0.75 |
0.86 |
5 |
B2 |
3186 |
3091 |
2.95 |
114.00 |
0.75 |
0.86 |
6 |
B2 |
917 |
889 |
6.82 |
5.35 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5228.0 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5071.2 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.126 |
|
|
|
2 |
Se |
-0.029 |
|
|
|
3 |
H |
0.078 |
|
|
|
4 |
H |
0.078 |
|
|
|
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 |
-1.438 |
1.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.590 |
0.000 |
0.000 |
y |
0.000 |
-25.724 |
0.000 |
z |
0.000 |
0.000 |
-21.021 |
|
Traceless |
| x | y | z |
x |
-1.218 |
0.000 |
0.000 |
y |
0.000 |
-2.918 |
0.000 |
z |
0.000 |
0.000 |
4.136 |
|
Polar |
3z2-r2 | 8.272 |
x2-y2 | 1.134 |
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 |
2.434 |
0.000 |
0.000 |
y |
0.000 |
3.174 |
0.000 |
z |
0.000 |
0.000 |
7.018 |
<r2> (average value of r
2) Å
2
<r2> |
40.523 |
(<r2>)1/2 |
6.366 |