Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ
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 |
3040 |
3.74 |
56.53 |
0.75 |
0.86 |
2 |
A |
3145 |
3024 |
3.98 |
79.97 |
0.75 |
0.85 |
3 |
A |
3054 |
2936 |
14.61 |
201.47 |
0.03 |
0.05 |
4 |
A |
2650 |
2548 |
3.59 |
166.35 |
0.22 |
0.35 |
5 |
A |
1469 |
1412 |
9.28 |
4.06 |
0.72 |
0.84 |
6 |
A |
1448 |
1392 |
9.69 |
5.27 |
0.75 |
0.86 |
7 |
A |
1336 |
1284 |
1.53 |
0.56 |
0.32 |
0.48 |
8 |
A |
974 |
936 |
5.56 |
1.56 |
0.08 |
0.15 |
9 |
A |
969 |
931 |
2.76 |
0.43 |
0.15 |
0.26 |
10 |
A |
884 |
850 |
4.55 |
10.38 |
0.41 |
0.58 |
11 |
A |
717 |
689 |
1.93 |
11.84 |
0.23 |
0.37 |
12 |
A |
526 |
506 |
0.60 |
11.44 |
0.12 |
0.21 |
13 |
A |
330 |
317 |
12.90 |
0.86 |
0.75 |
0.86 |
14 |
A |
241 |
232 |
0.20 |
5.17 |
0.51 |
0.67 |
15 |
A |
166 |
160 |
0.39 |
0.01 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 10533.8 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10128.3 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 PBE1PBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.620 |
|
|
|
2 |
S |
-0.051 |
|
|
|
3 |
S |
-0.206 |
|
|
|
4 |
H |
0.138 |
|
|
|
5 |
H |
0.265 |
|
|
|
6 |
H |
0.229 |
|
|
|
7 |
H |
0.245 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.079 |
1.199 |
0.774 |
1.789 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.844 |
-0.289 |
1.590 |
y |
-0.289 |
-35.010 |
0.588 |
z |
1.590 |
0.588 |
-33.137 |
|
Traceless |
| x | y | z |
x |
3.229 |
-0.289 |
1.590 |
y |
-0.289 |
-3.020 |
0.588 |
z |
1.590 |
0.588 |
-0.210 |
|
Polar |
3z2-r2 | -0.420 |
x2-y2 | 4.166 |
xy | -0.289 |
xz | 1.590 |
yz | 0.588 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.795 |
0.175 |
0.166 |
y |
0.175 |
7.928 |
0.055 |
z |
0.166 |
0.055 |
6.960 |
<r2> (average value of r
2) Å
2
<r2> |
101.768 |
(<r2>)1/2 |
10.088 |