Vibrational Frequencies calculated at LSDA/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 |
A' |
3509 |
3142 |
2.26 |
|
|
|
2 |
A' |
3300 |
2955 |
44.55 |
|
|
|
3 |
A' |
3292 |
2948 |
21.01 |
|
|
|
4 |
A' |
1773 |
1588 |
2.40 |
|
|
|
5 |
A' |
1580 |
1415 |
6.90 |
|
|
|
6 |
A' |
1327 |
1188 |
1.73 |
|
|
|
7 |
A' |
1054 |
944 |
66.50 |
|
|
|
8 |
A' |
956 |
856 |
21.97 |
|
|
|
9 |
A' |
882 |
789 |
9.61 |
|
|
|
10 |
A' |
601 |
538 |
88.66 |
|
|
|
11 |
A' |
566 |
506 |
41.70 |
|
|
|
12 |
A' |
294 |
263 |
10.33 |
|
|
|
13 |
A' |
264 |
236 |
10.93 |
|
|
|
14 |
A' |
194 |
173 |
5.47 |
|
|
|
15 |
A" |
3511 |
3144 |
3.35 |
|
|
|
16 |
A" |
3498 |
3132 |
15.83 |
|
|
|
17 |
A" |
1577 |
1413 |
6.38 |
|
|
|
18 |
A" |
1145 |
1026 |
27.13 |
|
|
|
19 |
A" |
1011 |
906 |
12.01 |
|
|
|
20 |
A" |
882 |
790 |
2.74 |
|
|
|
21 |
A" |
264 |
237 |
8.27 |
|
|
|
22 |
A" |
181 |
162 |
7.11 |
|
|
|
23 |
A" |
102 |
92 |
37.34 |
|
|
|
24 |
A" |
51i |
45i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15854.7 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 14197.9 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 LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.343 |
|
|
|
2 |
S |
0.750 |
|
|
|
3 |
N |
-0.403 |
|
|
|
4 |
O |
-0.311 |
|
|
|
5 |
O |
-0.311 |
|
|
|
6 |
H |
0.106 |
|
|
|
7 |
H |
0.114 |
|
|
|
8 |
H |
0.114 |
|
|
|
9 |
H |
0.142 |
|
|
|
10 |
H |
0.142 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.331 |
0.600 |
0.000 |
0.685 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.288 |
-5.019 |
0.000 |
y |
-5.019 |
-32.832 |
0.000 |
z |
0.000 |
0.000 |
-36.619 |
|
Traceless |
| x | y | z |
x |
1.438 |
-5.019 |
0.000 |
y |
-5.019 |
2.122 |
0.000 |
z |
0.000 |
0.000 |
-3.560 |
|
Polar |
3z2-r2 | -7.119 |
x2-y2 | -0.456 |
xy | -5.019 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.983 |
-0.369 |
0.000 |
y |
-0.369 |
4.472 |
0.000 |
z |
0.000 |
0.000 |
4.485 |
<r2> (average value of r
2) Å
2
<r2> |
140.584 |
(<r2>)1/2 |
11.857 |