Vibrational Frequencies calculated at PBEPBEultrafine/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 |
3073 |
3073 |
5.95 |
|
|
|
2 |
A |
3056 |
3056 |
5.88 |
|
|
|
3 |
A |
2970 |
2970 |
16.26 |
|
|
|
4 |
A |
2531 |
2531 |
10.55 |
|
|
|
5 |
A |
1423 |
1423 |
8.84 |
|
|
|
6 |
A |
1401 |
1401 |
8.72 |
|
|
|
7 |
A |
1286 |
1286 |
1.88 |
|
|
|
8 |
A |
937 |
937 |
5.29 |
|
|
|
9 |
A |
931 |
931 |
4.54 |
|
|
|
10 |
A |
853 |
853 |
5.40 |
|
|
|
11 |
A |
672 |
672 |
3.07 |
|
|
|
12 |
A |
499 |
499 |
0.72 |
|
|
|
13 |
A |
340 |
340 |
12.18 |
|
|
|
14 |
A |
233 |
233 |
0.21 |
|
|
|
15 |
A |
159 |
159 |
0.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10181.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10181.4 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 PBEPBEultrafine/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.260 |
|
|
|
2 |
S |
-0.058 |
|
|
|
3 |
S |
-0.114 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
H |
0.121 |
|
|
|
6 |
H |
0.105 |
|
|
|
7 |
H |
0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.023 |
1.164 |
0.765 |
1.728 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.770 |
-0.143 |
1.546 |
y |
-0.143 |
-34.825 |
0.556 |
z |
1.546 |
0.556 |
-33.146 |
|
Traceless |
| x | y | z |
x |
3.216 |
-0.143 |
1.546 |
y |
-0.143 |
-2.867 |
0.556 |
z |
1.546 |
0.556 |
-0.349 |
|
Polar |
3z2-r2 | -0.697 |
x2-y2 | 4.055 |
xy | -0.143 |
xz | 1.546 |
yz | 0.556 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.340 |
0.244 |
0.194 |
y |
0.244 |
6.832 |
0.100 |
z |
0.194 |
0.100 |
5.950 |
<r2> (average value of r
2) Å
2
<r2> |
102.768 |
(<r2>)1/2 |
10.137 |