Vibrational Frequencies calculated at PBEPBE/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 |
3050 |
6.53 |
|
|
|
2 |
A' |
2986 |
2964 |
23.48 |
|
|
|
3 |
A' |
2625 |
2605 |
3.86 |
|
|
|
4 |
A' |
1434 |
1424 |
7.80 |
|
|
|
5 |
A' |
1304 |
1294 |
4.58 |
|
|
|
6 |
A' |
1060 |
1052 |
10.67 |
|
|
|
7 |
A' |
777 |
771 |
0.39 |
|
|
|
8 |
A' |
692 |
686 |
1.35 |
|
|
|
9 |
A" |
3071 |
3048 |
7.87 |
|
|
|
10 |
A" |
1423 |
1412 |
4.66 |
|
|
|
11 |
A" |
939 |
932 |
5.51 |
|
|
|
12 |
A" |
249 |
247 |
12.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9815.7 cm
-1
Scaled (by 0.9926) Zero Point Vibrational Energy (zpe) 9743.1 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 PBEPBE/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.277 |
|
|
|
2 |
S |
-0.149 |
|
|
|
3 |
H |
0.080 |
|
|
|
4 |
H |
0.114 |
|
|
|
5 |
H |
0.116 |
|
|
|
6 |
H |
0.116 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.701 |
1.354 |
0.000 |
1.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.229 |
-1.207 |
0.000 |
y |
-1.207 |
-20.314 |
0.000 |
z |
0.000 |
0.000 |
-22.510 |
|
Traceless |
| x | y | z |
x |
2.183 |
-1.207 |
0.000 |
y |
-1.207 |
0.556 |
0.000 |
z |
0.000 |
0.000 |
-2.739 |
|
Polar |
3z2-r2 | -5.477 |
x2-y2 | 1.085 |
xy | -1.207 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.586 |
-0.211 |
0.000 |
y |
-0.211 |
5.878 |
0.000 |
z |
0.000 |
0.000 |
3.830 |
<r2> (average value of r
2) Å
2
<r2> |
40.666 |
(<r2>)1/2 |
6.377 |