Vibrational Frequencies calculated at B2PLYP/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' |
3220 |
3220 |
2.28 |
103.80 |
0.73 |
0.84 |
2 |
A' |
3215 |
3215 |
6.95 |
85.36 |
0.73 |
0.84 |
3 |
A' |
3104 |
3104 |
5.73 |
169.09 |
0.00 |
0.01 |
4 |
A' |
1554 |
1554 |
27.35 |
3.04 |
0.72 |
0.84 |
5 |
A' |
1532 |
1532 |
5.13 |
27.79 |
0.72 |
0.84 |
6 |
A' |
1382 |
1382 |
4.83 |
0.51 |
0.22 |
0.37 |
7 |
A' |
1027 |
1027 |
28.52 |
10.39 |
0.72 |
0.83 |
8 |
A' |
1004 |
1004 |
14.73 |
6.18 |
0.60 |
0.75 |
9 |
A' |
878 |
878 |
36.88 |
7.49 |
0.67 |
0.80 |
10 |
A' |
536 |
536 |
15.40 |
49.04 |
0.09 |
0.17 |
11 |
A' |
304 |
304 |
4.79 |
2.98 |
0.39 |
0.56 |
12 |
A' |
255 |
255 |
1.27 |
3.18 |
0.73 |
0.85 |
13 |
A' |
173 |
173 |
0.94 |
0.30 |
0.59 |
0.74 |
14 |
A" |
3218 |
3218 |
2.15 |
28.39 |
0.75 |
0.86 |
15 |
A" |
3211 |
3211 |
0.04 |
6.69 |
0.75 |
0.86 |
16 |
A" |
3103 |
3103 |
3.60 |
0.88 |
0.75 |
0.86 |
17 |
A" |
1538 |
1538 |
1.76 |
36.45 |
0.75 |
0.86 |
18 |
A" |
1518 |
1518 |
11.83 |
5.14 |
0.75 |
0.86 |
19 |
A" |
1355 |
1355 |
0.10 |
0.14 |
0.75 |
0.86 |
20 |
A" |
942 |
942 |
1.17 |
7.80 |
0.75 |
0.86 |
21 |
A" |
910 |
910 |
0.69 |
2.30 |
0.75 |
0.86 |
22 |
A" |
561 |
561 |
19.96 |
29.35 |
0.75 |
0.86 |
23 |
A" |
232 |
232 |
3.01 |
7.25 |
0.75 |
0.86 |
24 |
A" |
126 |
126 |
0.01 |
0.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17447.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17447.3 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.869 |
|
|
|
2 |
O |
-0.586 |
|
|
|
3 |
C |
-0.832 |
|
|
|
4 |
C |
-0.832 |
|
|
|
5 |
H |
0.215 |
|
|
|
6 |
H |
0.215 |
|
|
|
7 |
H |
0.240 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.236 |
|
|
|
10 |
H |
0.236 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.446 |
-3.068 |
0.000 |
3.923 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.428 |
2.568 |
-0.011 |
y |
2.568 |
-35.231 |
0.020 |
z |
-0.011 |
0.020 |
-29.769 |
|
Traceless |
| x | y | z |
x |
-2.928 |
2.568 |
-0.011 |
y |
2.568 |
-2.633 |
0.020 |
z |
-0.011 |
0.020 |
5.561 |
|
Polar |
3z2-r2 | 11.121 |
x2-y2 | -0.197 |
xy | 2.568 |
xz | -0.011 |
yz | 0.020 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.447 |
-1.362 |
0.001 |
y |
-1.362 |
6.512 |
0.000 |
z |
0.001 |
0.000 |
7.080 |
<r2> (average value of r
2) Å
2
<r2> |
112.160 |
(<r2>)1/2 |
10.591 |