Vibrational Frequencies calculated at B3LYP/SDD
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 |
3183 |
3059 |
21.64 |
|
|
|
2 |
A1 |
3063 |
2945 |
31.67 |
|
|
|
3 |
A1 |
1503 |
1445 |
2.72 |
|
|
|
4 |
A1 |
1360 |
1308 |
1.05 |
|
|
|
5 |
A1 |
1006 |
967 |
32.66 |
|
|
|
6 |
A1 |
558 |
536 |
0.45 |
|
|
|
7 |
A1 |
204 |
196 |
0.17 |
|
|
|
8 |
A2 |
3184 |
3061 |
0.00 |
|
|
|
9 |
A2 |
1486 |
1428 |
0.00 |
|
|
|
10 |
A2 |
915 |
879 |
0.00 |
|
|
|
11 |
A2 |
127 |
122 |
0.00 |
|
|
|
12 |
B1 |
3181 |
3058 |
51.01 |
|
|
|
13 |
B1 |
1494 |
1436 |
26.21 |
|
|
|
14 |
B1 |
949 |
912 |
30.90 |
|
|
|
15 |
B1 |
137 |
132 |
0.32 |
|
|
|
16 |
B2 |
3182 |
3059 |
8.02 |
|
|
|
17 |
B2 |
3066 |
2948 |
40.83 |
|
|
|
18 |
B2 |
1496 |
1438 |
19.71 |
|
|
|
19 |
B2 |
1338 |
1286 |
0.86 |
|
|
|
20 |
B2 |
883 |
849 |
1.16 |
|
|
|
21 |
B2 |
578 |
556 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16447.1 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 15810.6 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/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.200 |
|
|
|
2 |
C |
-0.831 |
|
|
|
3 |
C |
-0.831 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
H |
0.238 |
|
|
|
6 |
H |
0.246 |
|
|
|
7 |
H |
0.246 |
|
|
|
8 |
H |
0.246 |
|
|
|
9 |
H |
0.246 |
|
|
|
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 |
-1.676 |
1.676 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.867 |
0.000 |
0.000 |
y |
0.000 |
-25.243 |
0.000 |
z |
0.000 |
0.000 |
-28.559 |
|
Traceless |
| x | y | z |
x |
-3.966 |
0.000 |
0.000 |
y |
0.000 |
4.471 |
0.000 |
z |
0.000 |
0.000 |
-0.504 |
|
Polar |
3z2-r2 | -1.009 |
x2-y2 | -5.625 |
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 |
3.710 |
0.000 |
0.000 |
y |
0.000 |
8.150 |
0.000 |
z |
0.000 |
0.000 |
6.839 |
<r2> (average value of r
2) Å
2
<r2> |
86.616 |
(<r2>)1/2 |
9.307 |