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' |
3202 |
3202 |
7.51 |
|
|
|
2 |
A' |
3177 |
3177 |
5.28 |
|
|
|
3 |
A' |
3062 |
3062 |
0.42 |
|
|
|
4 |
A' |
1545 |
1545 |
8.78 |
|
|
|
5 |
A' |
1461 |
1461 |
23.69 |
|
|
|
6 |
A' |
1420 |
1420 |
56.82 |
|
|
|
7 |
A' |
1166 |
1166 |
42.46 |
|
|
|
8 |
A' |
1126 |
1126 |
25.19 |
|
|
|
9 |
A' |
843 |
843 |
0.44 |
|
|
|
10 |
A' |
408 |
408 |
2.07 |
|
|
|
11 |
A" |
3113 |
3113 |
3.14 |
|
|
|
12 |
A" |
1535 |
1535 |
18.89 |
|
|
|
13 |
A" |
1085 |
1085 |
1.19 |
|
|
|
14 |
A" |
798 |
798 |
32.27 |
|
|
|
15 |
A" |
143 |
143 |
0.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12040.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12040.7 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 |
-0.520 |
|
|
|
2 |
C |
-0.657 |
|
|
|
3 |
S |
0.156 |
|
|
|
4 |
H |
0.266 |
|
|
|
5 |
H |
0.255 |
|
|
|
6 |
H |
0.250 |
|
|
|
7 |
H |
0.250 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.902 |
2.234 |
0.000 |
2.934 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.455 |
-0.253 |
0.000 |
y |
-0.253 |
-25.296 |
0.000 |
z |
0.000 |
0.000 |
-26.108 |
|
Traceless |
| x | y | z |
x |
-0.753 |
-0.253 |
0.000 |
y |
-0.253 |
0.985 |
0.000 |
z |
0.000 |
0.000 |
-0.232 |
|
Polar |
3z2-r2 | -0.464 |
x2-y2 | -1.159 |
xy | -0.253 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.553 |
-2.159 |
0.000 |
y |
-2.159 |
6.251 |
0.000 |
z |
0.000 |
0.000 |
2.953 |
<r2> (average value of r
2) Å
2
<r2> |
75.114 |
(<r2>)1/2 |
8.667 |