Vibrational Frequencies calculated at wB97X-D/3-21G
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' |
3224 |
3224 |
1.93 |
58.05 |
0.75 |
0.86 |
2 |
A' |
3120 |
3120 |
13.35 |
96.99 |
0.01 |
0.02 |
3 |
A' |
2481 |
2481 |
30.91 |
139.46 |
0.38 |
0.55 |
4 |
A' |
1548 |
1548 |
14.23 |
19.63 |
0.75 |
0.86 |
5 |
A' |
1415 |
1415 |
1.92 |
0.84 |
0.67 |
0.81 |
6 |
A' |
1112 |
1112 |
24.94 |
24.32 |
0.73 |
0.84 |
7 |
A' |
804 |
804 |
3.06 |
12.76 |
0.71 |
0.83 |
8 |
A' |
670 |
670 |
5.26 |
22.78 |
0.31 |
0.48 |
9 |
A" |
3223 |
3223 |
5.08 |
59.79 |
0.75 |
0.86 |
10 |
A" |
1547 |
1547 |
14.01 |
23.10 |
0.75 |
0.86 |
11 |
A" |
998 |
998 |
8.89 |
10.86 |
0.75 |
0.86 |
12 |
A" |
242 |
242 |
28.13 |
14.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10191.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10191.8 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 wB97X-D/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.860 |
|
|
|
2 |
S |
0.008 |
|
|
|
3 |
H |
0.086 |
|
|
|
4 |
H |
0.263 |
|
|
|
5 |
H |
0.252 |
|
|
|
6 |
H |
0.252 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.171 |
1.704 |
0.000 |
2.068 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.375 |
-1.669 |
0.000 |
y |
-1.669 |
-20.621 |
0.000 |
z |
0.000 |
0.000 |
-22.570 |
|
Traceless |
| x | y | z |
x |
2.220 |
-1.669 |
0.000 |
y |
-1.669 |
0.352 |
0.000 |
z |
0.000 |
0.000 |
-2.572 |
|
Polar |
3z2-r2 | -5.145 |
x2-y2 | 1.246 |
xy | -1.669 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.778 |
-0.307 |
0.000 |
y |
-0.307 |
4.720 |
0.000 |
z |
0.000 |
0.000 |
2.387 |
<r2> (average value of r
2) Å
2
<r2> |
42.173 |
(<r2>)1/2 |
6.494 |