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 |
A' |
3320 |
3030 |
64.03 |
|
|
|
2 |
A' |
3249 |
2965 |
18.16 |
|
|
|
3 |
A' |
3241 |
2957 |
16.77 |
|
|
|
4 |
A' |
3192 |
2912 |
50.29 |
|
|
|
5 |
A' |
1649 |
1505 |
0.36 |
|
|
|
6 |
A' |
1619 |
1478 |
3.28 |
|
|
|
7 |
A' |
1396 |
1274 |
5.03 |
|
|
|
8 |
A' |
1321 |
1206 |
1.28 |
|
|
|
9 |
A' |
1071 |
977 |
4.10 |
|
|
|
10 |
A' |
1009 |
920 |
0.39 |
|
|
|
11 |
A' |
835 |
762 |
11.87 |
|
|
|
12 |
A' |
822 |
750 |
3.13 |
|
|
|
13 |
A' |
584 |
533 |
6.16 |
|
|
|
14 |
A' |
20 |
18 |
1.68 |
|
|
|
15 |
A" |
3315 |
3025 |
0.00 |
|
|
|
16 |
A" |
3234 |
2951 |
107.35 |
|
|
|
17 |
A" |
1619 |
1477 |
0.43 |
|
|
|
18 |
A" |
1453 |
1326 |
18.92 |
|
|
|
19 |
A" |
1374 |
1254 |
0.00 |
|
|
|
20 |
A" |
1354 |
1236 |
28.54 |
|
|
|
21 |
A" |
1135 |
1036 |
0.00 |
|
|
|
22 |
A" |
1082 |
987 |
1.09 |
|
|
|
23 |
A" |
898 |
819 |
0.00 |
|
|
|
24 |
A" |
699 |
638 |
5.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 19744.7 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 18017.0 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 |
0.243 |
|
|
|
2 |
C |
-0.561 |
|
|
|
3 |
C |
-0.561 |
|
|
|
4 |
C |
-0.150 |
|
|
|
5 |
H |
0.182 |
|
|
|
6 |
H |
0.182 |
|
|
|
7 |
H |
0.182 |
|
|
|
8 |
H |
0.182 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
-2.690 |
0.000 |
2.690 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.677 |
0.000 |
0.000 |
y |
0.000 |
-36.611 |
0.000 |
z |
0.000 |
0.000 |
-29.382 |
|
Traceless |
| x | y | z |
x |
0.319 |
0.000 |
0.000 |
y |
0.000 |
-5.582 |
0.000 |
z |
0.000 |
0.000 |
5.263 |
|
Polar |
3z2-r2 | 10.526 |
x2-y2 | 3.934 |
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 |
5.505 |
0.000 |
0.000 |
y |
0.000 |
8.145 |
0.000 |
z |
0.000 |
0.000 |
7.611 |
<r2> (average value of r
2) Å
2
<r2> |
72.181 |
(<r2>)1/2 |
8.496 |