Vibrational Frequencies calculated at BLYP/STO-3G
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 |
3364 |
3112 |
0.62 |
|
|
|
2 |
A1 |
3165 |
2928 |
0.05 |
|
|
|
3 |
A1 |
1763 |
1631 |
2.35 |
|
|
|
4 |
A1 |
1628 |
1506 |
2.90 |
|
|
|
5 |
A1 |
1364 |
1262 |
0.03 |
|
|
|
6 |
A1 |
1172 |
1085 |
0.70 |
|
|
|
7 |
A1 |
982 |
908 |
0.22 |
|
|
|
8 |
A1 |
784 |
725 |
0.02 |
|
|
|
9 |
A1 |
536 |
496 |
0.62 |
|
|
|
10 |
A2 |
3248 |
3005 |
0.00 |
|
|
|
11 |
A2 |
1204 |
1114 |
0.00 |
|
|
|
12 |
A2 |
987 |
913 |
0.00 |
|
|
|
13 |
A2 |
969 |
896 |
0.00 |
|
|
|
14 |
A2 |
376 |
348 |
0.00 |
|
|
|
15 |
B1 |
3251 |
3008 |
14.20 |
|
|
|
16 |
B1 |
1189 |
1100 |
0.85 |
|
|
|
17 |
B1 |
946 |
875 |
0.14 |
|
|
|
18 |
B1 |
693 |
641 |
21.43 |
|
|
|
19 |
B1 |
107 |
99 |
1.19 |
|
|
|
20 |
B2 |
3334 |
3084 |
6.96 |
|
|
|
21 |
B2 |
3163 |
2927 |
20.24 |
|
|
|
22 |
B2 |
1625 |
1504 |
2.82 |
|
|
|
23 |
B2 |
1412 |
1307 |
1.24 |
|
|
|
24 |
B2 |
1313 |
1215 |
0.62 |
|
|
|
25 |
B2 |
1012 |
936 |
3.31 |
|
|
|
26 |
B2 |
861 |
797 |
0.02 |
|
|
|
27 |
B2 |
698 |
646 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20573.1 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 19034.2 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.142 |
|
|
|
2 |
C |
-0.213 |
|
|
|
3 |
C |
-0.213 |
|
|
|
4 |
C |
-0.083 |
|
|
|
5 |
C |
-0.083 |
|
|
|
6 |
H |
0.075 |
|
|
|
7 |
H |
0.075 |
|
|
|
8 |
H |
0.075 |
|
|
|
9 |
H |
0.075 |
|
|
|
10 |
H |
0.076 |
|
|
|
11 |
H |
0.076 |
|
|
|
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 |
-0.748 |
0.748 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.248 |
0.000 |
0.000 |
y |
0.000 |
-31.613 |
0.000 |
z |
0.000 |
0.000 |
-34.800 |
|
Traceless |
| x | y | z |
x |
-2.041 |
0.000 |
0.000 |
y |
0.000 |
3.411 |
0.000 |
z |
0.000 |
0.000 |
-1.370 |
|
Polar |
3z2-r2 | -2.739 |
x2-y2 | -3.635 |
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 |
2.103 |
0.000 |
0.000 |
y |
0.000 |
6.370 |
0.000 |
z |
0.000 |
0.000 |
4.579 |
<r2> (average value of r
2) Å
2
<r2> |
131.148 |
(<r2>)1/2 |
11.452 |