Vibrational Frequencies calculated at B3PW91/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3155 |
3030 |
0.91 |
|
|
|
2 |
A1 |
3061 |
2939 |
36.02 |
|
|
|
3 |
A1 |
1436 |
1379 |
14.71 |
|
|
|
4 |
A1 |
927 |
890 |
14.80 |
|
|
|
5 |
A1 |
662 |
635 |
3.47 |
|
|
|
6 |
A1 |
401 |
385 |
0.00 |
|
|
|
7 |
A1 |
290 |
279 |
1.88 |
|
|
|
8 |
A2 |
1206 |
1158 |
0.00 |
|
|
|
9 |
A2 |
1119 |
1074 |
0.00 |
|
|
|
10 |
A2 |
746 |
716 |
0.00 |
|
|
|
11 |
E |
3157 |
3031 |
0.08 |
|
|
|
11 |
E |
3157 |
3031 |
0.08 |
|
|
|
12 |
E |
3068 |
2945 |
4.58 |
|
|
|
12 |
E |
3068 |
2945 |
4.58 |
|
|
|
13 |
E |
1419 |
1362 |
7.25 |
|
|
|
13 |
E |
1419 |
1362 |
7.25 |
|
|
|
14 |
E |
1263 |
1213 |
15.91 |
|
|
|
14 |
E |
1263 |
1213 |
15.91 |
|
|
|
15 |
E |
1204 |
1156 |
17.81 |
|
|
|
15 |
E |
1204 |
1156 |
17.81 |
|
|
|
16 |
E |
799 |
767 |
0.29 |
|
|
|
16 |
E |
799 |
767 |
0.29 |
|
|
|
17 |
E |
741 |
712 |
33.87 |
|
|
|
17 |
E |
741 |
712 |
33.87 |
|
|
|
18 |
E |
670 |
643 |
2.40 |
|
|
|
18 |
E |
670 |
643 |
2.40 |
|
|
|
19 |
E |
281 |
270 |
1.74 |
|
|
|
19 |
E |
281 |
270 |
1.74 |
|
|
|
20 |
E |
180 |
173 |
0.00 |
|
|
|
20 |
E |
180 |
173 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19283.7 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 18514.3 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 B3PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.622 |
|
|
|
2 |
C |
-0.622 |
|
|
|
3 |
C |
-0.622 |
|
|
|
4 |
S |
0.167 |
|
|
|
5 |
S |
0.167 |
|
|
|
6 |
S |
0.167 |
|
|
|
7 |
H |
0.226 |
|
|
|
8 |
H |
0.226 |
|
|
|
9 |
H |
0.226 |
|
|
|
10 |
H |
0.230 |
|
|
|
11 |
H |
0.230 |
|
|
|
12 |
H |
0.230 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.301 |
2.301 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.104 |
0.000 |
0.000 |
y |
0.000 |
-58.104 |
0.000 |
z |
0.000 |
0.000 |
-59.786 |
|
Traceless |
| x | y | z |
x |
0.841 |
0.000 |
0.000 |
y |
0.000 |
0.841 |
0.000 |
z |
0.000 |
0.000 |
-1.682 |
|
Polar |
3z2-r2 | -3.364 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
14.625 |
0.000 |
0.000 |
y |
0.000 |
14.627 |
-0.001 |
z |
0.000 |
-0.001 |
10.394 |
<r2> (average value of r
2) Å
2
<r2> |
276.128 |
(<r2>)1/2 |
16.617 |