Vibrational Frequencies calculated at HF/3-21G*
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' |
3867 |
3491 |
72.30 |
79.00 |
0.65 |
0.79 |
2 |
A' |
3742 |
3378 |
107.93 |
111.46 |
0.16 |
0.27 |
3 |
A' |
3297 |
2976 |
18.18 |
97.89 |
0.34 |
0.51 |
4 |
A' |
1828 |
1650 |
164.74 |
8.08 |
0.73 |
0.84 |
5 |
A' |
1606 |
1450 |
177.77 |
3.89 |
0.45 |
0.62 |
6 |
A' |
1397 |
1261 |
329.64 |
7.82 |
0.21 |
0.34 |
7 |
A' |
1274 |
1150 |
53.98 |
7.17 |
0.50 |
0.67 |
8 |
A' |
930 |
839 |
49.45 |
10.34 |
0.26 |
0.41 |
9 |
A' |
476 |
430 |
2.41 |
4.80 |
0.61 |
0.76 |
10 |
A" |
1112 |
1004 |
9.11 |
1.77 |
0.75 |
0.86 |
11 |
A" |
805 |
727 |
304.74 |
0.67 |
0.75 |
0.86 |
12 |
A" |
612 |
552 |
111.66 |
0.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10473.6 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 9453.4 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.038 |
|
|
|
2 |
S |
-0.195 |
|
|
|
3 |
N |
-0.856 |
|
|
|
4 |
H |
0.258 |
|
|
|
5 |
H |
0.387 |
|
|
|
6 |
H |
0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.394 |
3.706 |
0.000 |
5.025 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.769 |
0.954 |
0.000 |
y |
0.954 |
-22.344 |
0.000 |
z |
0.000 |
0.000 |
-27.696 |
|
Traceless |
| x | y | z |
x |
2.251 |
0.954 |
0.000 |
y |
0.954 |
2.889 |
0.000 |
z |
0.000 |
0.000 |
-5.140 |
|
Polar |
3z2-r2 | -10.280 |
x2-y2 | -0.425 |
xy | 0.954 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.234 |
2.077 |
0.000 |
y |
2.077 |
5.948 |
0.000 |
z |
0.000 |
0.000 |
1.868 |
<r2> (average value of r
2) Å
2
<r2> |
67.006 |
(<r2>)1/2 |
8.186 |