Vibrational Frequencies calculated at HF/CEP-31G*
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 |
3378 |
3034 |
27.30 |
|
|
|
2 |
A |
3377 |
3033 |
0.00 |
|
|
|
3 |
A |
3354 |
3012 |
17.89 |
|
|
|
4 |
A |
3354 |
3012 |
10.07 |
|
|
|
5 |
A |
3255 |
2923 |
1.69 |
|
|
|
6 |
A |
3255 |
2923 |
75.98 |
|
|
|
7 |
A |
1603 |
1440 |
3.09 |
|
|
|
8 |
A |
1602 |
1438 |
20.94 |
|
|
|
9 |
A |
1591 |
1429 |
13.82 |
|
|
|
10 |
A |
1590 |
1428 |
0.00 |
|
|
|
11 |
A |
1501 |
1348 |
2.71 |
|
|
|
12 |
A |
1493 |
1341 |
22.22 |
|
|
|
13 |
A |
1174 |
1054 |
201.73 |
|
|
|
14 |
A |
1086 |
975 |
8.92 |
|
|
|
15 |
A |
1074 |
965 |
79.62 |
|
|
|
16 |
A |
1073 |
964 |
4.16 |
|
|
|
17 |
A |
1062 |
953 |
0.00 |
|
|
|
18 |
A |
936 |
841 |
169.47 |
|
|
|
19 |
A |
789 |
708 |
2.47 |
|
|
|
20 |
A |
770 |
691 |
1.38 |
|
|
|
21 |
A |
545 |
490 |
0.04 |
|
|
|
22 |
A |
519 |
466 |
0.03 |
|
|
|
23 |
A |
370 |
333 |
1.40 |
|
|
|
24 |
A |
319 |
286 |
3.15 |
|
|
|
25 |
A |
257 |
231 |
5.27 |
|
|
|
26 |
A |
215 |
193 |
0.13 |
|
|
|
27 |
A |
213 |
191 |
0.00 |
|
|
|
28 |
A |
195 |
175 |
2.23 |
|
|
|
29 |
A |
92 |
83 |
7.69 |
|
|
|
30 |
A |
73 |
65 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20056.5 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 18010.7 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-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.042 |
|
|
|
2 |
S |
-0.279 |
|
|
|
3 |
S |
0.005 |
|
|
|
4 |
S |
0.005 |
|
|
|
5 |
C |
-0.351 |
|
|
|
6 |
C |
-0.351 |
|
|
|
7 |
H |
0.174 |
|
|
|
8 |
H |
0.174 |
|
|
|
9 |
H |
0.159 |
|
|
|
10 |
H |
0.174 |
|
|
|
11 |
H |
0.174 |
|
|
|
12 |
H |
0.159 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.000 |
-0.360 |
0.000 |
0.360 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.977 |
0.000 |
0.001 |
y |
0.000 |
-62.383 |
0.000 |
z |
0.001 |
0.000 |
-58.067 |
|
Traceless |
| x | y | z |
x |
18.248 |
0.000 |
0.001 |
y |
0.000 |
-12.361 |
0.000 |
z |
0.001 |
0.000 |
-5.887 |
|
Polar |
3z2-r2 | -11.774 |
x2-y2 | 20.407 |
xy | 0.000 |
xz | 0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
15.697 |
0.000 |
-0.000 |
y |
0.000 |
14.481 |
0.000 |
z |
-0.000 |
0.000 |
5.809 |
<r2> (average value of r
2) Å
2
<r2> |
215.960 |
(<r2>)1/2 |
14.696 |