Vibrational Frequencies calculated at B97D3/6-311G*
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' |
3092 |
3092 |
14.44 |
70.97 |
0.75 |
0.86 |
2 |
A' |
3000 |
3000 |
38.82 |
128.80 |
0.00 |
0.01 |
3 |
A' |
2573 |
2573 |
20.91 |
147.79 |
0.38 |
0.55 |
4 |
A' |
1477 |
1477 |
9.56 |
13.61 |
0.75 |
0.86 |
5 |
A' |
1358 |
1358 |
10.60 |
2.74 |
0.64 |
0.78 |
6 |
A' |
1092 |
1092 |
22.65 |
12.13 |
0.73 |
0.84 |
7 |
A' |
792 |
792 |
1.08 |
7.46 |
0.47 |
0.64 |
8 |
A' |
672 |
672 |
2.71 |
13.59 |
0.27 |
0.43 |
9 |
A" |
3086 |
3086 |
18.09 |
76.90 |
0.75 |
0.86 |
10 |
A" |
1468 |
1468 |
5.43 |
12.89 |
0.75 |
0.86 |
11 |
A" |
973 |
973 |
13.17 |
4.90 |
0.75 |
0.86 |
12 |
A" |
242 |
242 |
17.82 |
8.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9912.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9912.1 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.750 |
|
|
|
2 |
S |
-0.120 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
H |
0.241 |
|
|
|
5 |
H |
0.239 |
|
|
|
6 |
H |
0.239 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.920 |
1.491 |
0.000 |
1.752 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.295 |
-1.433 |
0.000 |
y |
-1.433 |
-20.585 |
0.000 |
z |
0.000 |
0.000 |
-23.006 |
|
Traceless |
| x | y | z |
x |
2.500 |
-1.433 |
0.000 |
y |
-1.433 |
0.566 |
0.000 |
z |
0.000 |
0.000 |
-3.066 |
|
Polar |
3z2-r2 | -6.132 |
x2-y2 | 1.290 |
xy | -1.433 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.115 |
-0.189 |
0.000 |
y |
-0.189 |
5.299 |
0.000 |
z |
0.000 |
0.000 |
3.077 |
<r2> (average value of r
2) Å
2
<r2> |
41.138 |
(<r2>)1/2 |
6.414 |