Vibrational Frequencies calculated at TPSSh/TZVP
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 |
3143 |
3029 |
22.67 |
189.48 |
0.14 |
0.24 |
2 |
A1 |
1819 |
1753 |
385.14 |
14.39 |
0.12 |
0.22 |
3 |
A1 |
1385 |
1334 |
1.34 |
16.57 |
0.58 |
0.73 |
4 |
A1 |
855 |
824 |
14.30 |
31.43 |
0.26 |
0.41 |
5 |
B1 |
712 |
686 |
95.29 |
2.12 |
0.75 |
0.86 |
6 |
B1 |
420 |
405 |
6.66 |
0.16 |
0.75 |
0.86 |
7 |
B2 |
3224 |
3107 |
3.75 |
100.37 |
0.75 |
0.86 |
8 |
B2 |
933 |
899 |
0.00 |
0.45 |
0.75 |
0.86 |
9 |
B2 |
356 |
343 |
3.36 |
0.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6423.0 cm
-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6189.8 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 TPSSh/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.275 |
|
|
|
2 |
C |
0.027 |
|
|
|
3 |
S |
-0.070 |
|
|
|
4 |
H |
0.159 |
|
|
|
5 |
H |
0.159 |
|
|
|
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 |
-1.182 |
1.182 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.254 |
0.000 |
0.000 |
y |
0.000 |
3.488 |
0.000 |
z |
0.000 |
0.000 |
11.042 |
<r2> (average value of r
2) Å
2
<r2> |
67.123 |
(<r2>)1/2 |
8.193 |