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' |
3762 |
3378 |
50.22 |
|
|
|
2 |
A' |
3377 |
3033 |
8.06 |
|
|
|
3 |
A' |
3269 |
2936 |
8.06 |
|
|
|
4 |
A' |
1764 |
1584 |
54.43 |
|
|
|
5 |
A' |
1584 |
1422 |
5.17 |
|
|
|
6 |
A' |
1503 |
1350 |
6.73 |
|
|
|
7 |
A' |
1223 |
1099 |
258.42 |
|
|
|
8 |
A' |
1087 |
976 |
31.37 |
|
|
|
9 |
A' |
975 |
875 |
126.62 |
|
|
|
10 |
A' |
806 |
724 |
177.60 |
|
|
|
11 |
A' |
792 |
711 |
91.66 |
|
|
|
12 |
A' |
536 |
481 |
77.60 |
|
|
|
13 |
A' |
518 |
465 |
30.71 |
|
|
|
14 |
A' |
313 |
281 |
5.73 |
|
|
|
15 |
A" |
3879 |
3483 |
66.44 |
|
|
|
16 |
A" |
3387 |
3042 |
9.01 |
|
|
|
17 |
A" |
1586 |
1424 |
2.01 |
|
|
|
18 |
A" |
1433 |
1287 |
323.65 |
|
|
|
19 |
A" |
1216 |
1092 |
10.72 |
|
|
|
20 |
A" |
1074 |
965 |
0.34 |
|
|
|
21 |
A" |
428 |
384 |
0.50 |
|
|
|
22 |
A" |
350 |
315 |
4.49 |
|
|
|
23 |
A" |
234 |
210 |
3.08 |
|
|
|
24 |
A" |
193 |
173 |
49.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17643.4 cm
-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 15843.7 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 |
-0.282 |
|
|
|
2 |
S |
0.705 |
|
|
|
3 |
N |
-0.701 |
|
|
|
4 |
O |
-0.476 |
|
|
|
5 |
O |
-0.476 |
|
|
|
6 |
H |
0.173 |
|
|
|
7 |
H |
0.162 |
|
|
|
8 |
H |
0.162 |
|
|
|
9 |
H |
0.367 |
|
|
|
10 |
H |
0.367 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.013 |
3.426 |
0.000 |
3.973 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.280 |
6.215 |
0.000 |
y |
6.215 |
-36.410 |
0.000 |
z |
0.000 |
0.000 |
-41.366 |
|
Traceless |
| x | y | z |
x |
7.608 |
6.215 |
0.000 |
y |
6.215 |
-0.087 |
0.000 |
z |
0.000 |
0.000 |
-7.521 |
|
Polar |
3z2-r2 | -15.042 |
x2-y2 | 5.130 |
xy | 6.215 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.425 |
0.263 |
0.000 |
y |
0.263 |
5.266 |
0.000 |
z |
0.000 |
0.000 |
5.520 |
<r2> (average value of r
2) Å
2
<r2> |
99.717 |
(<r2>)1/2 |
9.986 |