Vibrational Frequencies calculated at mPW1PW91/3-21G
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' |
3190 |
3045 |
7.29 |
|
|
|
2 |
A' |
3154 |
3011 |
8.86 |
|
|
|
3 |
A' |
3047 |
2908 |
0.40 |
|
|
|
4 |
A' |
1538 |
1468 |
8.01 |
|
|
|
5 |
A' |
1449 |
1383 |
22.01 |
|
|
|
6 |
A' |
1409 |
1345 |
59.00 |
|
|
|
7 |
A' |
1163 |
1111 |
38.38 |
|
|
|
8 |
A' |
1114 |
1063 |
30.91 |
|
|
|
9 |
A' |
833 |
795 |
0.27 |
|
|
|
10 |
A' |
403 |
385 |
2.05 |
|
|
|
11 |
A" |
3096 |
2956 |
3.06 |
|
|
|
12 |
A" |
1531 |
1461 |
17.97 |
|
|
|
13 |
A" |
1077 |
1028 |
1.38 |
|
|
|
14 |
A" |
796 |
760 |
32.31 |
|
|
|
15 |
A" |
159 |
152 |
0.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11978.3 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 11434.4 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.535 |
|
|
|
2 |
C |
-0.670 |
|
|
|
3 |
S |
0.167 |
|
|
|
4 |
H |
0.269 |
|
|
|
5 |
H |
0.259 |
|
|
|
6 |
H |
0.255 |
|
|
|
7 |
H |
0.255 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.894 |
2.195 |
0.000 |
2.900 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.392 |
-0.324 |
0.000 |
y |
-0.324 |
-25.298 |
0.000 |
z |
0.000 |
0.000 |
-26.155 |
|
Traceless |
| x | y | z |
x |
-0.665 |
-0.324 |
0.000 |
y |
-0.324 |
0.975 |
0.000 |
z |
0.000 |
0.000 |
-0.310 |
|
Polar |
3z2-r2 | -0.620 |
x2-y2 | -1.094 |
xy | -0.324 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.637 |
-2.170 |
0.000 |
y |
-2.170 |
6.269 |
0.000 |
z |
0.000 |
0.000 |
2.962 |
<r2> (average value of r
2) Å
2
<r2> |
75.061 |
(<r2>)1/2 |
8.664 |