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 |
A1 |
3170 |
3044 |
12.03 |
|
|
|
2 |
A1 |
3071 |
2949 |
22.68 |
|
|
|
3 |
A1 |
1516 |
1456 |
0.07 |
|
|
|
4 |
A1 |
1352 |
1299 |
5.14 |
|
|
|
5 |
A1 |
997 |
957 |
22.21 |
|
|
|
6 |
A1 |
569 |
546 |
0.50 |
|
|
|
7 |
A1 |
214 |
206 |
0.07 |
|
|
|
8 |
A2 |
3169 |
3043 |
0.00 |
|
|
|
9 |
A2 |
1497 |
1438 |
0.00 |
|
|
|
10 |
A2 |
894 |
858 |
0.00 |
|
|
|
11 |
A2 |
160 |
153 |
0.00 |
|
|
|
12 |
B1 |
3164 |
3038 |
22.38 |
|
|
|
13 |
B1 |
1508 |
1448 |
11.28 |
|
|
|
14 |
B1 |
930 |
893 |
12.88 |
|
|
|
15 |
B1 |
154 |
148 |
0.36 |
|
|
|
16 |
B2 |
3170 |
3044 |
3.38 |
|
|
|
17 |
B2 |
3074 |
2952 |
24.09 |
|
|
|
18 |
B2 |
1509 |
1449 |
15.75 |
|
|
|
19 |
B2 |
1327 |
1274 |
14.64 |
|
|
|
20 |
B2 |
873 |
838 |
0.60 |
|
|
|
21 |
B2 |
584 |
561 |
0.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16450.9 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 15797.8 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 |
Se |
-0.005 |
|
|
|
2 |
C |
-0.526 |
|
|
|
3 |
C |
-0.526 |
|
|
|
4 |
H |
0.178 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.175 |
|
|
|
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 |
-1.519 |
1.519 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
93.153 |
(<r2>)1/2 |
9.652 |