Vibrational Frequencies calculated at B3LYP/6-311G*
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 |
3150 |
3044 |
5.64 |
|
|
|
2 |
A |
3150 |
3043 |
18.62 |
|
|
|
3 |
A |
3123 |
3017 |
25.84 |
|
|
|
4 |
A |
3119 |
3014 |
28.66 |
|
|
|
5 |
A |
3045 |
2943 |
66.76 |
|
|
|
6 |
A |
3041 |
2939 |
6.89 |
|
|
|
7 |
A |
1526 |
1475 |
1.64 |
|
|
|
8 |
A |
1517 |
1466 |
17.19 |
|
|
|
9 |
A |
1513 |
1462 |
13.40 |
|
|
|
10 |
A |
1501 |
1451 |
5.46 |
|
|
|
11 |
A |
1476 |
1426 |
2.90 |
|
|
|
12 |
A |
1466 |
1416 |
0.04 |
|
|
|
13 |
A |
1194 |
1154 |
13.99 |
|
|
|
14 |
A |
1191 |
1151 |
0.00 |
|
|
|
15 |
A |
1176 |
1136 |
61.97 |
|
|
|
16 |
A |
1172 |
1133 |
0.47 |
|
|
|
17 |
A |
1170 |
1130 |
61.36 |
|
|
|
18 |
A |
1008 |
974 |
197.69 |
|
|
|
19 |
A |
978 |
945 |
139.70 |
|
|
|
20 |
A |
662 |
640 |
91.20 |
|
|
|
21 |
A |
621 |
600 |
273.10 |
|
|
|
22 |
A |
579 |
560 |
19.92 |
|
|
|
23 |
A |
470 |
454 |
0.30 |
|
|
|
24 |
A |
333 |
322 |
11.59 |
|
|
|
25 |
A |
270 |
261 |
12.91 |
|
|
|
26 |
A |
264 |
256 |
11.97 |
|
|
|
27 |
A |
146 |
141 |
1.62 |
|
|
|
28 |
A |
97 |
94 |
2.72 |
|
|
|
29 |
A |
74 |
72 |
0.00 |
|
|
|
30 |
A |
32 |
30 |
1.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19532.0 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 18873.7 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.980 |
|
|
0.506 |
2 |
O |
-0.546 |
|
|
-0.364 |
3 |
O |
-0.464 |
|
|
-0.335 |
4 |
O |
-0.464 |
|
|
-0.340 |
5 |
C |
-0.437 |
|
|
0.098 |
6 |
C |
-0.437 |
|
|
0.109 |
7 |
H |
0.234 |
|
|
0.065 |
8 |
H |
0.234 |
|
|
0.062 |
9 |
H |
0.214 |
|
|
0.048 |
10 |
H |
0.237 |
|
|
0.052 |
11 |
H |
0.237 |
|
|
0.047 |
12 |
H |
0.214 |
|
|
0.051 |
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
2.269 |
0.563 |
2.338 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.003 |
2.313 |
0.551 |
2.378 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.718 |
-0.001 |
0.000 |
y |
-0.001 |
-40.676 |
3.683 |
z |
0.000 |
3.683 |
-47.543 |
|
Traceless |
| x | y | z |
x |
5.392 |
-0.001 |
0.000 |
y |
-0.001 |
2.454 |
3.683 |
z |
0.000 |
3.683 |
-7.846 |
|
Polar |
3z2-r2 | -15.692 |
x2-y2 | 1.958 |
xy | -0.001 |
xz | 0.000 |
yz | 3.683 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.655 |
0.001 |
0.000 |
y |
0.001 |
7.382 |
-0.049 |
z |
0.000 |
-0.049 |
6.370 |
<r2> (average value of r
2) Å
2
<r2> |
187.003 |
(<r2>)1/2 |
13.675 |