Vibrational Frequencies calculated at HF/6-31G(2df,p)
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' |
3403 |
3082 |
0.61 |
|
|
|
2 |
A' |
3338 |
3023 |
9.32 |
|
|
|
3 |
A' |
3304 |
2992 |
2.37 |
|
|
|
4 |
A' |
1825 |
1652 |
0.11 |
|
|
|
5 |
A' |
1529 |
1385 |
13.11 |
|
|
|
6 |
A' |
1395 |
1263 |
0.37 |
|
|
|
7 |
A' |
1208 |
1094 |
99.50 |
|
|
|
8 |
A' |
1118 |
1013 |
53.15 |
|
|
|
9 |
A' |
1101 |
997 |
11.97 |
|
|
|
10 |
A' |
1096 |
992 |
7.21 |
|
|
|
11 |
A' |
791 |
716 |
63.90 |
|
|
|
12 |
A' |
705 |
638 |
5.69 |
|
|
|
13 |
A' |
536 |
486 |
2.29 |
|
|
|
14 |
A' |
332 |
301 |
2.92 |
|
|
|
15 |
A' |
226 |
204 |
2.69 |
|
|
|
16 |
A' |
99 |
90 |
0.85 |
|
|
|
17 |
A" |
3403 |
3082 |
1.88 |
|
|
|
18 |
A" |
3333 |
3018 |
9.37 |
|
|
|
19 |
A" |
3303 |
2991 |
5.38 |
|
|
|
20 |
A" |
1815 |
1643 |
0.11 |
|
|
|
21 |
A" |
1525 |
1381 |
7.80 |
|
|
|
22 |
A" |
1378 |
1248 |
10.42 |
|
|
|
23 |
A" |
1116 |
1011 |
25.53 |
|
|
|
24 |
A" |
1098 |
994 |
3.09 |
|
|
|
25 |
A" |
1077 |
975 |
17.37 |
|
|
|
26 |
A" |
731 |
662 |
13.89 |
|
|
|
27 |
A" |
625 |
566 |
2.29 |
|
|
|
28 |
A" |
532 |
482 |
19.37 |
|
|
|
29 |
A" |
282 |
255 |
5.49 |
|
|
|
30 |
A" |
165 |
150 |
0.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21194.2 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 19191.3 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.554 |
|
|
|
2 |
O |
-0.543 |
|
|
|
3 |
C |
-0.223 |
|
|
|
4 |
C |
-0.223 |
|
|
|
5 |
C |
-0.319 |
|
|
|
6 |
C |
-0.319 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.167 |
|
|
|
9 |
H |
0.166 |
|
|
|
10 |
H |
0.166 |
|
|
|
11 |
H |
0.202 |
|
|
|
12 |
H |
0.202 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-3.152 |
-1.684 |
0.000 |
3.574 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.328 |
-0.042 |
0.000 |
y |
-0.042 |
-42.123 |
0.000 |
z |
0.000 |
0.000 |
-36.114 |
|
Traceless |
| x | y | z |
x |
-6.209 |
-0.042 |
0.000 |
y |
-0.042 |
-1.402 |
0.000 |
z |
0.000 |
0.000 |
7.611 |
|
Polar |
3z2-r2 | 15.223 |
x2-y2 | -3.205 |
xy | -0.042 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.030 |
0.717 |
0.000 |
y |
0.717 |
8.230 |
0.000 |
z |
0.000 |
0.000 |
12.114 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |