Vibrational Frequencies calculated at B3LYP/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' |
3222 |
3115 |
5.83 |
|
|
|
2 |
A' |
3159 |
3055 |
1.00 |
|
|
|
3 |
A' |
3137 |
3033 |
2.19 |
|
|
|
4 |
A' |
2670 |
2582 |
1.09 |
|
|
|
5 |
A' |
1648 |
1594 |
52.94 |
|
|
|
6 |
A' |
1432 |
1385 |
9.03 |
|
|
|
7 |
A' |
1311 |
1267 |
0.88 |
|
|
|
8 |
A' |
1088 |
1052 |
22.84 |
|
|
|
9 |
A' |
903 |
873 |
4.50 |
|
|
|
10 |
A' |
693 |
670 |
18.75 |
|
|
|
11 |
A' |
379 |
366 |
3.45 |
|
|
|
12 |
A" |
994 |
961 |
16.95 |
|
|
|
13 |
A" |
900 |
870 |
45.35 |
|
|
|
14 |
A" |
607 |
587 |
17.43 |
|
|
|
15 |
A" |
282 |
273 |
9.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11212.0 cm
-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 10842.0 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 B3LYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.270 |
|
|
|
2 |
C |
-0.052 |
|
|
|
3 |
S |
-0.251 |
|
|
|
4 |
H |
0.139 |
|
|
|
5 |
H |
0.157 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.742 |
0.285 |
0.000 |
0.794 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.361 |
-1.955 |
0.000 |
y |
-1.955 |
-23.787 |
0.000 |
z |
0.000 |
0.000 |
-29.868 |
|
Traceless |
| x | y | z |
x |
1.466 |
-1.955 |
0.000 |
y |
-1.955 |
3.827 |
0.000 |
z |
0.000 |
0.000 |
-5.293 |
|
Polar |
3z2-r2 | -10.587 |
x2-y2 | -1.574 |
xy | -1.955 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.105 |
1.760 |
0.000 |
y |
1.760 |
8.094 |
0.000 |
z |
0.000 |
0.000 |
5.429 |
<r2> (average value of r
2) Å
2
<r2> |
73.602 |
(<r2>)1/2 |
8.579 |