Vibrational Frequencies calculated at B3LYPultrafine/cc-pV(T+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3135 |
3135 |
7.00 |
|
|
|
2 |
A |
3117 |
3117 |
6.62 |
|
|
|
3 |
A |
3037 |
3037 |
17.81 |
|
|
|
4 |
A |
2611 |
2611 |
7.77 |
|
|
|
5 |
A |
1479 |
1479 |
8.34 |
|
|
|
6 |
A |
1458 |
1458 |
8.22 |
|
|
|
7 |
A |
1345 |
1345 |
3.12 |
|
|
|
8 |
A |
974 |
974 |
5.76 |
|
|
|
9 |
A |
969 |
969 |
3.43 |
|
|
|
10 |
A |
885 |
885 |
4.74 |
|
|
|
11 |
A |
682 |
682 |
1.82 |
|
|
|
12 |
A |
498 |
498 |
0.72 |
|
|
|
13 |
A |
332 |
332 |
12.60 |
|
|
|
14 |
A |
240 |
240 |
0.17 |
|
|
|
15 |
A |
165 |
165 |
0.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10462.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10462.8 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 B3LYPultrafine/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.264 |
|
|
|
2 |
S |
-0.050 |
|
|
|
3 |
S |
-0.112 |
|
|
|
4 |
H |
0.090 |
|
|
|
5 |
H |
0.120 |
|
|
|
6 |
H |
0.106 |
|
|
|
7 |
H |
0.110 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.026 |
1.176 |
0.773 |
1.741 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.903 |
-0.177 |
1.576 |
y |
-0.177 |
-34.971 |
0.568 |
z |
1.576 |
0.568 |
-33.248 |
|
Traceless |
| x | y | z |
x |
3.206 |
-0.177 |
1.576 |
y |
-0.177 |
-2.895 |
0.568 |
z |
1.576 |
0.568 |
-0.311 |
|
Polar |
3z2-r2 | -0.623 |
x2-y2 | 4.067 |
xy | -0.177 |
xz | 1.576 |
yz | 0.568 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.078 |
0.260 |
0.170 |
y |
0.260 |
6.712 |
0.089 |
z |
0.170 |
0.089 |
5.818 |
<r2> (average value of r
2) Å
2
<r2> |
102.974 |
(<r2>)1/2 |
10.148 |