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 |
3321 |
3000 |
19.42 |
|
|
|
2 |
A |
3304 |
2984 |
3.78 |
|
|
|
3 |
A |
3209 |
2899 |
8.44 |
|
|
|
4 |
A |
1613 |
1457 |
7.38 |
|
|
|
5 |
A |
1597 |
1443 |
8.22 |
|
|
|
6 |
A |
1494 |
1350 |
1.86 |
|
|
|
7 |
A |
1077 |
973 |
1.22 |
|
|
|
8 |
A |
1069 |
965 |
1.06 |
|
|
|
9 |
A |
768 |
694 |
0.09 |
|
|
|
10 |
A |
535 |
483 |
0.16 |
|
|
|
11 |
A |
283 |
256 |
0.51 |
|
|
|
12 |
A |
203 |
183 |
2.04 |
|
|
|
13 |
A |
167 |
151 |
1.00 |
|
|
|
14 |
A |
66 |
60 |
2.89 |
|
|
|
15 |
B |
3321 |
3000 |
10.24 |
|
|
|
16 |
B |
3303 |
2984 |
19.70 |
|
|
|
17 |
B |
3209 |
2899 |
70.26 |
|
|
|
18 |
B |
1612 |
1456 |
11.08 |
|
|
|
19 |
B |
1597 |
1443 |
8.39 |
|
|
|
20 |
B |
1496 |
1352 |
20.46 |
|
|
|
21 |
B |
1074 |
970 |
8.74 |
|
|
|
22 |
B |
1066 |
963 |
4.09 |
|
|
|
23 |
B |
767 |
693 |
5.23 |
|
|
|
24 |
B |
558 |
504 |
6.43 |
|
|
|
25 |
B |
290 |
262 |
1.31 |
|
|
|
26 |
B |
190 |
172 |
0.61 |
|
|
|
27 |
B |
97 |
88 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 18642.8 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 16841.9 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 |
-0.050 |
|
|
|
2 |
S |
-0.032 |
|
|
|
3 |
S |
-0.032 |
|
|
|
4 |
C |
-0.530 |
|
|
|
5 |
C |
-0.530 |
|
|
|
6 |
H |
0.191 |
|
|
|
7 |
H |
0.191 |
|
|
|
8 |
H |
0.197 |
|
|
|
9 |
H |
0.198 |
|
|
|
10 |
H |
0.197 |
|
|
|
11 |
H |
0.198 |
|
|
|
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 |
-1.381 |
1.381 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.667 |
6.871 |
0.000 |
y |
6.871 |
-49.808 |
0.000 |
z |
0.000 |
0.000 |
-52.094 |
|
Traceless |
| x | y | z |
x |
4.284 |
6.871 |
0.000 |
y |
6.871 |
-0.428 |
0.000 |
z |
0.000 |
0.000 |
-3.857 |
|
Polar |
3z2-r2 | -7.713 |
x2-y2 | 3.141 |
xy | 6.871 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.608 |
2.094 |
0.000 |
y |
2.094 |
13.898 |
0.000 |
z |
0.000 |
0.000 |
9.413 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |