Vibrational Frequencies calculated at HF/6-311G*
| 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' |
3782 |
3420 |
52.84 |
|
|
|
| 2 |
A' |
3326 |
3008 |
2.51 |
|
|
|
| 3 |
A' |
3229 |
2920 |
2.13 |
|
|
|
| 4 |
A' |
1796 |
1624 |
60.69 |
|
|
|
| 5 |
A' |
1592 |
1440 |
6.24 |
|
|
|
| 6 |
A' |
1520 |
1375 |
17.38 |
|
|
|
| 7 |
A' |
1251 |
1131 |
258.11 |
|
|
|
| 8 |
A' |
1103 |
998 |
37.98 |
|
|
|
| 9 |
A' |
988 |
894 |
154.84 |
|
|
|
| 10 |
A' |
814 |
736 |
23.99 |
|
|
|
| 11 |
A' |
740 |
669 |
264.48 |
|
|
|
| 12 |
A' |
555 |
502 |
76.42 |
|
|
|
| 13 |
A' |
537 |
485 |
25.10 |
|
|
|
| 14 |
A' |
327 |
296 |
6.03 |
|
|
|
| 15 |
A" |
3887 |
3515 |
62.72 |
|
|
|
| 16 |
A" |
3337 |
3018 |
3.43 |
|
|
|
| 17 |
A" |
1592 |
1440 |
2.14 |
|
|
|
| 18 |
A" |
1476 |
1335 |
345.87 |
|
|
|
| 19 |
A" |
1235 |
1117 |
3.71 |
|
|
|
| 20 |
A" |
1089 |
985 |
0.35 |
|
|
|
| 21 |
A" |
447 |
404 |
0.16 |
|
|
|
| 22 |
A" |
367 |
332 |
3.47 |
|
|
|
| 23 |
A" |
249 |
225 |
0.50 |
|
|
|
| 24 |
A" |
198 |
179 |
42.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17717.4 cm
-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 16023.6 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.787 |
|
|
|
| 2 |
S |
1.435 |
|
|
|
| 3 |
N |
-0.974 |
|
|
|
| 4 |
O |
-0.650 |
|
|
|
| 5 |
O |
-0.650 |
|
|
|
| 6 |
H |
0.278 |
|
|
|
| 7 |
H |
0.263 |
|
|
|
| 8 |
H |
0.263 |
|
|
|
| 9 |
H |
0.411 |
|
|
|
| 10 |
H |
0.411 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-2.037 |
3.609 |
0.000 |
4.145 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.528 |
6.183 |
0.000 |
| y |
6.183 |
-36.661 |
0.000 |
| z |
0.000 |
0.000 |
-42.243 |
|
| Traceless |
| | x | y | z |
| x |
6.924 |
6.183 |
0.000 |
| y |
6.183 |
0.724 |
0.000 |
| z |
0.000 |
0.000 |
-7.649 |
|
| Polar |
| 3z2-r2 | -15.297 |
| x2-y2 | 4.133 |
| xy | 6.183 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.392 |
0.261 |
0.000 |
| y |
0.261 |
5.160 |
0.000 |
| z |
0.000 |
0.000 |
5.382 |
<r2> (average value of r
2) Å
2
| <r2> |
118.185 |
| (<r2>)1/2 |
10.871 |