Vibrational Frequencies calculated at HF/CEP-121G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3305 |
3016 |
23.32 |
105.85 |
0.70 |
0.83 |
2 |
A1 |
3175 |
2897 |
47.26 |
268.66 |
0.00 |
0.00 |
3 |
A1 |
1617 |
1476 |
0.95 |
28.22 |
0.72 |
0.84 |
4 |
A1 |
1509 |
1377 |
3.71 |
0.66 |
0.21 |
0.35 |
5 |
A1 |
1156 |
1055 |
24.49 |
11.72 |
0.48 |
0.65 |
6 |
A1 |
700 |
638 |
5.02 |
58.17 |
0.16 |
0.27 |
7 |
A1 |
263 |
240 |
0.07 |
3.40 |
0.62 |
0.77 |
8 |
A2 |
3291 |
3003 |
0.00 |
14.26 |
0.75 |
0.86 |
9 |
A2 |
1599 |
1459 |
0.00 |
35.77 |
0.75 |
0.86 |
10 |
A2 |
1057 |
964 |
0.00 |
12.01 |
0.75 |
0.86 |
11 |
A2 |
160 |
146 |
0.00 |
0.25 |
0.75 |
0.86 |
12 |
B1 |
3289 |
3001 |
63.01 |
120.81 |
0.75 |
0.86 |
13 |
B1 |
1608 |
1467 |
23.95 |
0.37 |
0.75 |
0.86 |
14 |
B1 |
1089 |
994 |
6.02 |
7.07 |
0.75 |
0.86 |
15 |
B1 |
170 |
155 |
1.43 |
0.08 |
0.75 |
0.86 |
16 |
B2 |
3305 |
3016 |
11.28 |
57.99 |
0.75 |
0.86 |
17 |
B2 |
3175 |
2897 |
54.96 |
0.14 |
0.75 |
0.86 |
18 |
B2 |
1608 |
1467 |
15.24 |
0.02 |
0.75 |
0.86 |
19 |
B2 |
1482 |
1352 |
9.39 |
0.18 |
0.75 |
0.86 |
20 |
B2 |
1016 |
927 |
0.02 |
3.15 |
0.75 |
0.86 |
21 |
B2 |
764 |
697 |
2.88 |
33.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17668.2 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 16122.2 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 HF/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.189 |
|
|
|
2 |
C |
-0.631 |
|
|
|
3 |
C |
-0.631 |
|
|
|
4 |
H |
0.187 |
|
|
|
5 |
H |
0.187 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.175 |
|
|
|
8 |
H |
0.175 |
|
|
|
9 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-2.214 |
2.214 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.362 |
0.000 |
0.000 |
y |
0.000 |
-23.133 |
0.000 |
z |
0.000 |
0.000 |
-28.700 |
|
Traceless |
| x | y | z |
x |
-2.446 |
0.000 |
0.000 |
y |
0.000 |
5.398 |
0.000 |
z |
0.000 |
0.000 |
-2.952 |
|
Polar |
3z2-r2 | -5.904 |
x2-y2 | -5.229 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.455 |
0.000 |
0.000 |
y |
0.000 |
7.533 |
0.000 |
z |
0.000 |
0.000 |
5.856 |
<r2> (average value of r
2) Å
2
<r2> |
65.287 |
(<r2>)1/2 |
8.080 |