Vibrational Frequencies calculated at BLYP/aug-cc-pVDZ
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 |
3056 |
3051 |
3.01 |
|
|
|
2 |
A |
3056 |
3050 |
13.09 |
|
|
|
3 |
A |
3032 |
3026 |
19.67 |
|
|
|
4 |
A |
3030 |
3025 |
18.94 |
|
|
|
5 |
A |
2953 |
2948 |
68.22 |
|
|
|
6 |
A |
2950 |
2945 |
13.08 |
|
|
|
7 |
A |
1434 |
1431 |
1.32 |
|
|
|
8 |
A |
1426 |
1424 |
13.12 |
|
|
|
9 |
A |
1426 |
1423 |
8.24 |
|
|
|
10 |
A |
1416 |
1413 |
6.16 |
|
|
|
11 |
A |
1383 |
1380 |
4.59 |
|
|
|
12 |
A |
1375 |
1373 |
0.51 |
|
|
|
13 |
A |
1129 |
1127 |
2.08 |
|
|
|
14 |
A |
1127 |
1125 |
0.56 |
|
|
|
15 |
A |
1110 |
1108 |
0.00 |
|
|
|
16 |
A |
1108 |
1105 |
1.74 |
|
|
|
17 |
A |
1068 |
1066 |
109.31 |
|
|
|
18 |
A |
929 |
927 |
124.01 |
|
|
|
19 |
A |
910 |
908 |
85.23 |
|
|
|
20 |
A |
580 |
579 |
51.14 |
|
|
|
21 |
A |
536 |
535 |
242.15 |
|
|
|
22 |
A |
519 |
518 |
30.72 |
|
|
|
23 |
A |
427 |
426 |
3.94 |
|
|
|
24 |
A |
279 |
278 |
4.72 |
|
|
|
25 |
A |
254 |
254 |
9.07 |
|
|
|
26 |
A |
242 |
242 |
10.52 |
|
|
|
27 |
A |
141 |
141 |
0.25 |
|
|
|
28 |
A |
104 |
104 |
0.44 |
|
|
|
29 |
A |
92 |
92 |
3.05 |
|
|
|
30 |
A |
55 |
54 |
0.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18572.2 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 18536.9 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 BLYP/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.285 |
|
|
|
2 |
O |
-0.694 |
|
|
|
3 |
O |
-0.597 |
|
|
|
4 |
O |
-0.597 |
|
|
|
5 |
C |
1.392 |
|
|
|
6 |
C |
1.392 |
|
|
|
7 |
H |
-0.460 |
|
|
|
8 |
H |
-0.460 |
|
|
|
9 |
H |
-0.330 |
|
|
|
10 |
H |
-0.300 |
|
|
|
11 |
H |
-0.300 |
|
|
|
12 |
H |
-0.330 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.001 |
1.914 |
0.507 |
1.980 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.907 |
-0.002 |
0.001 |
y |
-0.002 |
-41.721 |
3.510 |
z |
0.001 |
3.510 |
-47.720 |
|
Traceless |
| x | y | z |
x |
4.814 |
-0.002 |
0.001 |
y |
-0.002 |
2.093 |
3.510 |
z |
0.001 |
3.510 |
-6.906 |
|
Polar |
3z2-r2 | -13.812 |
x2-y2 | 1.814 |
xy | -0.002 |
xz | 0.001 |
yz | 3.510 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.560 |
0.000 |
-0.000 |
y |
0.000 |
9.639 |
-0.083 |
z |
-0.000 |
-0.083 |
8.591 |
<r2> (average value of r
2) Å
2
<r2> |
196.629 |
(<r2>)1/2 |
14.022 |