Vibrational Frequencies calculated at PBE1PBE/3-21G*
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 |
3174 |
3047 |
7.26 |
|
|
|
2 |
A1 |
3074 |
2950 |
17.99 |
|
|
|
3 |
A1 |
1543 |
1481 |
1.12 |
|
|
|
4 |
A1 |
1384 |
1328 |
0.32 |
|
|
|
5 |
A1 |
1015 |
974 |
27.92 |
|
|
|
6 |
A1 |
625 |
600 |
0.25 |
|
|
|
7 |
A1 |
219 |
210 |
0.09 |
|
|
|
8 |
A2 |
3174 |
3047 |
0.00 |
|
|
|
9 |
A2 |
1525 |
1463 |
0.00 |
|
|
|
10 |
A2 |
920 |
883 |
0.00 |
|
|
|
11 |
A2 |
170 |
163 |
0.00 |
|
|
|
12 |
B1 |
3169 |
3042 |
15.68 |
|
|
|
13 |
B1 |
1535 |
1473 |
22.18 |
|
|
|
14 |
B1 |
955 |
917 |
20.31 |
|
|
|
15 |
B1 |
158 |
152 |
0.52 |
|
|
|
16 |
B2 |
3175 |
3047 |
1.82 |
|
|
|
17 |
B2 |
3077 |
2953 |
17.72 |
|
|
|
18 |
B2 |
1534 |
1472 |
22.79 |
|
|
|
19 |
B2 |
1362 |
1307 |
1.09 |
|
|
|
20 |
B2 |
892 |
856 |
1.88 |
|
|
|
21 |
B2 |
642 |
616 |
1.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16659.8 cm
-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 15990.1 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 PBE1PBE/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.097 |
|
|
|
2 |
C |
-0.756 |
|
|
|
3 |
C |
-0.756 |
|
|
|
4 |
H |
0.239 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.234 |
|
|
|
7 |
H |
0.234 |
|
|
|
8 |
H |
0.234 |
|
|
|
9 |
H |
0.234 |
|
|
|
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 |
-1.500 |
1.500 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.983 |
0.000 |
0.000 |
y |
0.000 |
-28.656 |
0.000 |
z |
0.000 |
0.000 |
-31.803 |
|
Traceless |
| x | y | z |
x |
-3.753 |
0.000 |
0.000 |
y |
0.000 |
4.238 |
0.000 |
z |
0.000 |
0.000 |
-0.484 |
|
Polar |
3z2-r2 | -0.969 |
x2-y2 | -5.327 |
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 |
4.674 |
0.000 |
0.000 |
y |
0.000 |
7.347 |
0.000 |
z |
0.000 |
0.000 |
6.109 |
<r2> (average value of r
2) Å
2
<r2> |
92.069 |
(<r2>)1/2 |
9.595 |