Vibrational Frequencies calculated at B2PLYP/6-311+G(3df,2p)
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 |
3161 |
3161 |
4.44 |
54.84 |
0.75 |
0.86 |
2 |
A |
3145 |
3145 |
4.81 |
76.26 |
0.74 |
0.85 |
3 |
A |
3057 |
3057 |
16.63 |
177.77 |
0.03 |
0.06 |
4 |
A |
2659 |
2659 |
3.24 |
147.08 |
0.24 |
0.39 |
5 |
A |
1495 |
1495 |
8.42 |
4.23 |
0.70 |
0.82 |
6 |
A |
1474 |
1474 |
8.74 |
5.66 |
0.75 |
0.86 |
7 |
A |
1359 |
1359 |
2.57 |
0.82 |
0.17 |
0.28 |
8 |
A |
983 |
983 |
4.49 |
1.29 |
0.08 |
0.14 |
9 |
A |
979 |
979 |
3.21 |
0.63 |
0.20 |
0.34 |
10 |
A |
890 |
890 |
5.39 |
9.56 |
0.45 |
0.62 |
11 |
A |
705 |
705 |
1.38 |
13.83 |
0.24 |
0.38 |
12 |
A |
511 |
511 |
0.59 |
11.90 |
0.13 |
0.23 |
13 |
A |
328 |
328 |
12.43 |
0.52 |
0.50 |
0.67 |
14 |
A |
242 |
242 |
0.14 |
5.03 |
0.53 |
0.69 |
15 |
A |
172 |
172 |
0.35 |
0.01 |
0.46 |
0.63 |
Unscaled Zero Point Vibrational Energy (zpe) 10579.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10579.9 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 B2PLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.396 |
|
|
|
2 |
S |
-0.072 |
|
|
|
3 |
S |
-0.196 |
|
|
|
4 |
H |
0.149 |
|
|
|
5 |
H |
0.179 |
|
|
|
6 |
H |
0.167 |
|
|
|
7 |
H |
0.170 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.050 |
1.185 |
0.759 |
1.755 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.257 |
-0.213 |
1.570 |
y |
-0.213 |
-35.422 |
0.617 |
z |
1.570 |
0.617 |
-33.583 |
|
Traceless |
| x | y | z |
x |
3.245 |
-0.213 |
1.570 |
y |
-0.213 |
-3.001 |
0.617 |
z |
1.570 |
0.617 |
-0.244 |
|
Polar |
3z2-r2 | -0.487 |
x2-y2 | 4.164 |
xy | -0.213 |
xz | 1.570 |
yz | 0.617 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.604 |
0.183 |
0.138 |
y |
0.183 |
7.729 |
0.042 |
z |
0.138 |
0.042 |
6.763 |
<r2> (average value of r
2) Å
2
<r2> |
102.289 |
(<r2>)1/2 |
10.114 |