Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3155 |
3042 |
10.65 |
|
|
|
2 |
A1 |
3053 |
2944 |
28.50 |
|
|
|
3 |
A1 |
1489 |
1436 |
0.84 |
|
|
|
4 |
A1 |
1343 |
1295 |
4.43 |
|
|
|
5 |
A1 |
999 |
963 |
20.40 |
|
|
|
6 |
A1 |
578 |
557 |
0.29 |
|
|
|
7 |
A1 |
207 |
199 |
0.01 |
|
|
|
8 |
A2 |
3150 |
3037 |
0.00 |
|
|
|
9 |
A2 |
1471 |
1419 |
0.00 |
|
|
|
10 |
A2 |
920 |
887 |
0.00 |
|
|
|
11 |
A2 |
151 |
146 |
0.00 |
|
|
|
12 |
B1 |
3143 |
3031 |
15.42 |
|
|
|
13 |
B1 |
1483 |
1430 |
14.81 |
|
|
|
14 |
B1 |
950 |
916 |
11.52 |
|
|
|
15 |
B1 |
152 |
147 |
0.37 |
|
|
|
16 |
B2 |
3155 |
3042 |
3.74 |
|
|
|
17 |
B2 |
3056 |
2947 |
27.40 |
|
|
|
18 |
B2 |
1482 |
1429 |
17.71 |
|
|
|
19 |
B2 |
1319 |
1271 |
9.29 |
|
|
|
20 |
B2 |
880 |
849 |
0.12 |
|
|
|
21 |
B2 |
586 |
565 |
0.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16360.8 cm
-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 15775.0 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.026 |
|
|
|
2 |
C |
-0.494 |
|
|
|
3 |
C |
-0.494 |
|
|
|
4 |
H |
0.168 |
|
|
|
5 |
H |
0.168 |
|
|
|
6 |
H |
0.169 |
|
|
|
7 |
H |
0.169 |
|
|
|
8 |
H |
0.169 |
|
|
|
9 |
H |
0.169 |
|
|
|
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 |
-1.621 |
1.621 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.993 |
0.000 |
0.000 |
y |
0.000 |
-29.459 |
0.000 |
z |
0.000 |
0.000 |
-32.937 |
|
Traceless |
| x | y | z |
x |
-3.795 |
0.000 |
0.000 |
y |
0.000 |
4.506 |
0.000 |
z |
0.000 |
0.000 |
-0.712 |
|
Polar |
3z2-r2 | -1.424 |
x2-y2 | -5.534 |
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 |
6.515 |
0.000 |
0.000 |
y |
0.000 |
8.704 |
0.000 |
z |
0.000 |
0.000 |
7.516 |
<r2> (average value of r
2) Å
2
<r2> |
93.445 |
(<r2>)1/2 |
9.667 |