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' |
3733 |
3369 |
77.38 |
|
|
|
| 2 |
A' |
3306 |
2984 |
0.80 |
|
|
|
| 3 |
A' |
3229 |
2915 |
0.36 |
|
|
|
| 4 |
A' |
1771 |
1599 |
94.47 |
|
|
|
| 5 |
A' |
1625 |
1467 |
8.78 |
|
|
|
| 6 |
A' |
1575 |
1422 |
32.35 |
|
|
|
| 7 |
A' |
1284 |
1159 |
255.14 |
|
|
|
| 8 |
A' |
1132 |
1021 |
60.77 |
|
|
|
| 9 |
A' |
1028 |
928 |
230.81 |
|
|
|
| 10 |
A' |
857 |
774 |
75.36 |
|
|
|
| 11 |
A' |
609 |
549 |
274.24 |
|
|
|
| 12 |
A' |
547 |
494 |
43.12 |
|
|
|
| 13 |
A' |
506 |
456 |
155.95 |
|
|
|
| 14 |
A' |
344 |
311 |
6.13 |
|
|
|
| 15 |
A" |
3861 |
3485 |
93.85 |
|
|
|
| 16 |
A" |
3318 |
2994 |
1.71 |
|
|
|
| 17 |
A" |
1630 |
1471 |
3.64 |
|
|
|
| 18 |
A" |
1523 |
1375 |
310.54 |
|
|
|
| 19 |
A" |
1170 |
1056 |
4.12 |
|
|
|
| 20 |
A" |
1103 |
996 |
0.14 |
|
|
|
| 21 |
A" |
475 |
429 |
0.01 |
|
|
|
| 22 |
A" |
382 |
345 |
2.50 |
|
|
|
| 23 |
A" |
251 |
226 |
0.00 |
|
|
|
| 24 |
A" |
225 |
203 |
7.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17740.9 cm
-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 16012.9 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 HF/3-21G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.924 |
|
|
|
| 2 |
S |
1.600 |
|
|
|
| 3 |
N |
-0.980 |
|
|
|
| 4 |
O |
-0.606 |
|
|
|
| 5 |
O |
-0.606 |
|
|
|
| 6 |
H |
0.263 |
|
|
|
| 7 |
H |
0.249 |
|
|
|
| 8 |
H |
0.249 |
|
|
|
| 9 |
H |
0.377 |
|
|
|
| 10 |
H |
0.377 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.255 |
4.209 |
0.000 |
4.775 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-33.948 |
5.250 |
0.000 |
| y |
5.250 |
-33.494 |
0.000 |
| z |
0.000 |
0.000 |
-41.305 |
|
| Traceless |
| | x | y | z |
| x |
3.451 |
5.250 |
0.000 |
| y |
5.250 |
4.132 |
0.000 |
| z |
0.000 |
0.000 |
-7.584 |
|
| Polar |
| 3z2-r2 | -15.168 |
| x2-y2 | -0.454 |
| xy | 5.250 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.114 |
0.270 |
0.000 |
| y |
0.270 |
4.421 |
0.000 |
| z |
0.000 |
0.000 |
4.704 |
<r2> (average value of r
2) Å
2
| <r2> |
117.426 |
| (<r2>)1/2 |
10.836 |