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' |
3670 |
3324 |
64.67 |
|
|
|
| 2 |
A' |
3366 |
3048 |
1.57 |
|
|
|
| 3 |
A' |
3259 |
2952 |
0.08 |
|
|
|
| 4 |
A' |
1736 |
1572 |
43.77 |
|
|
|
| 5 |
A' |
1602 |
1451 |
15.62 |
|
|
|
| 6 |
A' |
1536 |
1391 |
4.60 |
|
|
|
| 7 |
A' |
1141 |
1033 |
33.99 |
|
|
|
| 8 |
A' |
966 |
875 |
144.10 |
|
|
|
| 9 |
A' |
905 |
820 |
83.40 |
|
|
|
| 10 |
A' |
695 |
629 |
4.11 |
|
|
|
| 11 |
A' |
634 |
575 |
269.30 |
|
|
|
| 12 |
A' |
430 |
390 |
18.93 |
|
|
|
| 13 |
A' |
381 |
345 |
83.27 |
|
|
|
| 14 |
A' |
280 |
254 |
6.38 |
|
|
|
| 15 |
A" |
3808 |
3448 |
84.44 |
|
|
|
| 16 |
A" |
3374 |
3056 |
1.30 |
|
|
|
| 17 |
A" |
1612 |
1460 |
16.23 |
|
|
|
| 18 |
A" |
1246 |
1129 |
37.78 |
|
|
|
| 19 |
A" |
1113 |
1008 |
3.01 |
|
|
|
| 20 |
A" |
1027 |
930 |
0.67 |
|
|
|
| 21 |
A" |
349 |
316 |
0.28 |
|
|
|
| 22 |
A" |
274 |
248 |
9.15 |
|
|
|
| 23 |
A" |
179 |
162 |
9.60 |
|
|
|
| 24 |
A" |
163 |
148 |
27.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16873.1 cm
-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 15280.3 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.984 |
|
|
|
| 2 |
S |
1.833 |
|
|
|
| 3 |
N |
-1.035 |
|
|
|
| 4 |
O |
-0.718 |
|
|
|
| 5 |
O |
-0.718 |
|
|
|
| 6 |
H |
0.291 |
|
|
|
| 7 |
H |
0.285 |
|
|
|
| 8 |
H |
0.285 |
|
|
|
| 9 |
H |
0.381 |
|
|
|
| 10 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
3.064 |
3.743 |
0.000 |
4.837 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.072 |
-6.628 |
0.000 |
| y |
-6.628 |
-37.208 |
0.000 |
| z |
0.000 |
0.000 |
-43.798 |
|
| Traceless |
| | x | y | z |
| x |
7.431 |
-6.628 |
0.000 |
| y |
-6.628 |
1.226 |
0.000 |
| z |
0.000 |
0.000 |
-8.657 |
|
| Polar |
| 3z2-r2 | -17.314 |
| x2-y2 | 4.136 |
| xy | -6.628 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.158 |
-0.215 |
0.000 |
| y |
-0.215 |
5.015 |
0.000 |
| z |
0.000 |
0.000 |
5.570 |
<r2> (average value of r
2) Å
2
| <r2> |
130.013 |
| (<r2>)1/2 |
11.402 |