Vibrational Frequencies calculated at wB97X-D/cc-pVTZ
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 |
3267 |
3123 |
2.00 |
|
|
|
2 |
A1 |
3224 |
3082 |
5.36 |
|
|
|
3 |
A1 |
1488 |
1423 |
23.21 |
|
|
|
4 |
A1 |
1397 |
1335 |
1.29 |
|
|
|
5 |
A1 |
1110 |
1061 |
3.47 |
|
|
|
6 |
A1 |
1046 |
1000 |
2.03 |
|
|
|
7 |
A1 |
791 |
756 |
23.02 |
|
|
|
8 |
A1 |
471 |
450 |
0.03 |
|
|
|
9 |
A2 |
955 |
913 |
0.00 |
|
|
|
10 |
A2 |
695 |
664 |
0.00 |
|
|
|
11 |
A2 |
563 |
538 |
0.00 |
|
|
|
12 |
B1 |
916 |
876 |
0.18 |
|
|
|
13 |
B1 |
714 |
683 |
127.08 |
|
|
|
14 |
B1 |
408 |
390 |
1.65 |
|
|
|
15 |
B2 |
3265 |
3121 |
0.40 |
|
|
|
16 |
B2 |
3210 |
3069 |
3.88 |
|
|
|
17 |
B2 |
1596 |
1525 |
0.31 |
|
|
|
18 |
B2 |
1285 |
1229 |
17.99 |
|
|
|
19 |
B2 |
1116 |
1067 |
1.45 |
|
|
|
20 |
B2 |
850 |
812 |
1.58 |
|
|
|
21 |
B2 |
655 |
626 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14510.3 cm
-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 13871.8 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 wB97X-D/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.200 |
|
|
|
2 |
C |
-0.230 |
|
|
|
3 |
C |
-0.230 |
|
|
|
4 |
C |
-0.130 |
|
|
|
5 |
C |
-0.130 |
|
|
|
6 |
H |
0.129 |
|
|
|
7 |
H |
0.129 |
|
|
|
8 |
H |
0.131 |
|
|
|
9 |
H |
0.131 |
|
|
|
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 |
-0.411 |
0.411 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.534 |
0.000 |
0.000 |
y |
0.000 |
-36.387 |
0.000 |
z |
0.000 |
0.000 |
-38.906 |
|
Traceless |
| x | y | z |
x |
-7.888 |
0.000 |
0.000 |
y |
0.000 |
5.833 |
0.000 |
z |
0.000 |
0.000 |
2.055 |
|
Polar |
3z2-r2 | 4.109 |
x2-y2 | -9.148 |
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 |
5.502 |
0.000 |
0.000 |
y |
0.000 |
10.314 |
0.000 |
z |
0.000 |
0.000 |
12.153 |
<r2> (average value of r
2) Å
2
<r2> |
142.006 |
(<r2>)1/2 |
11.917 |