Vibrational Frequencies calculated at B2PLYP/TZVP
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' |
3185 |
3040 |
3.57 |
92.82 |
0.70 |
0.82 |
2 |
A' |
3175 |
3030 |
11.51 |
101.24 |
0.75 |
0.86 |
3 |
A' |
3070 |
2930 |
9.69 |
269.83 |
0.00 |
0.00 |
4 |
A' |
1488 |
1420 |
21.37 |
2.97 |
0.74 |
0.85 |
5 |
A' |
1468 |
1401 |
5.45 |
15.97 |
0.71 |
0.83 |
6 |
A' |
1364 |
1301 |
7.25 |
1.97 |
0.10 |
0.18 |
7 |
A' |
1060 |
1012 |
118.52 |
7.05 |
0.46 |
0.63 |
8 |
A' |
1035 |
988 |
13.72 |
4.54 |
0.56 |
0.72 |
9 |
A' |
963 |
919 |
21.32 |
7.28 |
0.70 |
0.83 |
10 |
A' |
642 |
613 |
9.64 |
33.17 |
0.11 |
0.20 |
11 |
A' |
366 |
350 |
9.10 |
2.22 |
0.35 |
0.52 |
12 |
A' |
280 |
267 |
0.47 |
2.67 |
0.73 |
0.84 |
13 |
A' |
225 |
215 |
0.70 |
0.09 |
0.52 |
0.69 |
14 |
A" |
3184 |
3039 |
1.70 |
40.40 |
0.75 |
0.86 |
15 |
A" |
3172 |
3027 |
0.09 |
10.20 |
0.75 |
0.86 |
16 |
A" |
3068 |
2928 |
5.39 |
0.53 |
0.75 |
0.86 |
17 |
A" |
1470 |
1403 |
0.17 |
17.14 |
0.75 |
0.86 |
18 |
A" |
1454 |
1387 |
10.45 |
2.79 |
0.75 |
0.86 |
19 |
A" |
1339 |
1278 |
1.07 |
0.26 |
0.75 |
0.86 |
20 |
A" |
937 |
894 |
4.39 |
5.24 |
0.75 |
0.86 |
21 |
A" |
906 |
865 |
0.96 |
0.31 |
0.75 |
0.86 |
22 |
A" |
669 |
639 |
18.30 |
20.03 |
0.75 |
0.86 |
23 |
A" |
312 |
298 |
10.33 |
4.47 |
0.75 |
0.86 |
24 |
A" |
158 |
151 |
0.01 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17494.4 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 16696.6 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.547 |
|
|
|
2 |
O |
-0.558 |
|
|
|
3 |
C |
-0.396 |
|
|
|
4 |
C |
-0.396 |
|
|
|
5 |
H |
0.114 |
|
|
|
6 |
H |
0.114 |
|
|
|
7 |
H |
0.149 |
|
|
|
8 |
H |
0.149 |
|
|
|
9 |
H |
0.138 |
|
|
|
10 |
H |
0.138 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.866 |
-3.239 |
0.000 |
4.325 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.161 |
2.599 |
-0.008 |
y |
2.599 |
-34.818 |
0.018 |
z |
-0.008 |
0.018 |
-29.137 |
|
Traceless |
| x | y | z |
x |
-4.183 |
2.599 |
-0.008 |
y |
2.599 |
-2.169 |
0.018 |
z |
-0.008 |
0.018 |
6.352 |
|
Polar |
3z2-r2 | 12.705 |
x2-y2 | -1.343 |
xy | 2.599 |
xz | -0.008 |
yz | 0.018 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.422 |
-0.934 |
0.001 |
y |
-0.934 |
7.052 |
-0.003 |
z |
0.001 |
-0.003 |
7.746 |
<r2> (average value of r
2) Å
2
<r2> |
103.715 |
(<r2>)1/2 |
10.184 |