Vibrational Frequencies calculated at wB97X-D/6-311+G(3df,2p)
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' |
3249 |
3249 |
5.77 |
|
|
|
2 |
A' |
3192 |
3192 |
1.16 |
|
|
|
3 |
A' |
3158 |
3158 |
2.09 |
|
|
|
4 |
A' |
2739 |
2739 |
0.59 |
|
|
|
5 |
A' |
1684 |
1684 |
51.77 |
|
|
|
6 |
A' |
1441 |
1441 |
7.89 |
|
|
|
7 |
A' |
1328 |
1328 |
0.80 |
|
|
|
8 |
A' |
1100 |
1100 |
22.40 |
|
|
|
9 |
A' |
916 |
916 |
4.77 |
|
|
|
10 |
A' |
718 |
718 |
17.92 |
|
|
|
11 |
A' |
389 |
389 |
3.79 |
|
|
|
12 |
A" |
1013 |
1013 |
19.26 |
|
|
|
13 |
A" |
919 |
919 |
44.46 |
|
|
|
14 |
A" |
610 |
610 |
18.36 |
|
|
|
15 |
A" |
219 |
219 |
10.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11336.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11336.8 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.288 |
|
|
|
2 |
C |
-0.045 |
|
|
|
3 |
S |
-0.267 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.163 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.807 |
0.325 |
0.000 |
0.870 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.995 |
-1.958 |
0.000 |
y |
-1.958 |
-23.383 |
0.000 |
z |
0.000 |
0.000 |
-29.643 |
|
Traceless |
| x | y | z |
x |
1.518 |
-1.958 |
0.000 |
y |
-1.958 |
3.936 |
0.000 |
z |
0.000 |
0.000 |
-5.454 |
|
Polar |
3z2-r2 | -10.909 |
x2-y2 | -1.612 |
xy | -1.958 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.987 |
1.658 |
0.000 |
y |
1.658 |
7.876 |
0.000 |
z |
0.000 |
0.000 |
5.348 |
<r2> (average value of r
2) Å
2
<r2> |
72.934 |
(<r2>)1/2 |
8.540 |