Vibrational Frequencies calculated at B2PLYP/cc-pVTZ
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' |
3164 |
3036 |
6.91 |
60.94 |
0.75 |
0.86 |
2 |
A' |
3076 |
2952 |
23.50 |
140.41 |
0.00 |
0.00 |
3 |
A' |
2717 |
2606 |
3.82 |
127.57 |
0.28 |
0.44 |
4 |
A' |
1503 |
1442 |
6.87 |
8.10 |
0.75 |
0.86 |
5 |
A' |
1369 |
1314 |
6.58 |
0.41 |
0.56 |
0.71 |
6 |
A' |
1104 |
1059 |
10.73 |
5.55 |
0.73 |
0.85 |
7 |
A' |
804 |
771 |
0.51 |
6.34 |
0.35 |
0.51 |
8 |
A' |
713 |
684 |
1.79 |
14.36 |
0.22 |
0.36 |
9 |
A" |
3166 |
3037 |
7.96 |
64.12 |
0.75 |
0.86 |
10 |
A" |
1491 |
1430 |
4.34 |
7.84 |
0.75 |
0.86 |
11 |
A" |
982 |
942 |
4.43 |
2.21 |
0.75 |
0.86 |
12 |
A" |
236 |
227 |
13.08 |
4.17 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10162.7 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 9750.1 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.304 |
|
|
|
2 |
S |
-0.155 |
|
|
|
3 |
H |
0.091 |
|
|
|
4 |
H |
0.121 |
|
|
|
5 |
H |
0.123 |
|
|
|
6 |
H |
0.123 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.733 |
1.366 |
0.000 |
1.551 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.298 |
-1.242 |
-0.002 |
y |
-1.242 |
-20.432 |
-0.007 |
z |
-0.002 |
-0.007 |
-22.578 |
|
Traceless |
| x | y | z |
x |
2.207 |
-1.242 |
-0.002 |
y |
-1.242 |
0.506 |
-0.007 |
z |
-0.002 |
-0.007 |
-2.713 |
|
Polar |
3z2-r2 | -5.427 |
x2-y2 | 1.134 |
xy | -1.242 |
xz | -0.002 |
yz | -0.007 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.440 |
-0.211 |
0.001 |
y |
-0.211 |
5.699 |
0.001 |
z |
0.001 |
0.001 |
3.701 |
<r2> (average value of r
2) Å
2
<r2> |
40.585 |
(<r2>)1/2 |
6.371 |