Vibrational Frequencies calculated at HF/6-31G(2df,p)
| 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' |
3772 |
3416 |
58.66 |
|
|
|
| 2 |
A' |
3307 |
2995 |
1.93 |
|
|
|
| 3 |
A' |
3208 |
2905 |
1.12 |
|
|
|
| 4 |
A' |
1731 |
1568 |
54.51 |
|
|
|
| 5 |
A' |
1573 |
1424 |
3.87 |
|
|
|
| 6 |
A' |
1497 |
1356 |
18.50 |
|
|
|
| 7 |
A' |
1295 |
1173 |
205.95 |
|
|
|
| 8 |
A' |
1078 |
976 |
51.42 |
|
|
|
| 9 |
A' |
983 |
890 |
132.71 |
|
|
|
| 10 |
A' |
823 |
746 |
31.00 |
|
|
|
| 11 |
A' |
692 |
627 |
229.82 |
|
|
|
| 12 |
A' |
560 |
508 |
74.50 |
|
|
|
| 13 |
A' |
547 |
496 |
9.99 |
|
|
|
| 14 |
A' |
326 |
295 |
5.27 |
|
|
|
| 15 |
A" |
3887 |
3519 |
74.13 |
|
|
|
| 16 |
A" |
3317 |
3003 |
3.04 |
|
|
|
| 17 |
A" |
1576 |
1427 |
1.99 |
|
|
|
| 18 |
A" |
1522 |
1378 |
303.16 |
|
|
|
| 19 |
A" |
1192 |
1079 |
0.55 |
|
|
|
| 20 |
A" |
1062 |
961 |
0.73 |
|
|
|
| 21 |
A" |
449 |
407 |
0.00 |
|
|
|
| 22 |
A" |
368 |
333 |
3.21 |
|
|
|
| 23 |
A" |
243 |
220 |
3.23 |
|
|
|
| 24 |
A" |
204 |
185 |
28.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17606.4 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 15942.6 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/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.518 |
|
|
|
| 2 |
S |
0.842 |
|
|
|
| 3 |
N |
-0.644 |
|
|
|
| 4 |
O |
-0.439 |
|
|
|
| 5 |
O |
-0.439 |
|
|
|
| 6 |
H |
0.193 |
|
|
|
| 7 |
H |
0.184 |
|
|
|
| 8 |
H |
0.184 |
|
|
|
| 9 |
H |
0.318 |
|
|
|
| 10 |
H |
0.318 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.727 |
3.292 |
0.000 |
3.718 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.035 |
5.444 |
0.000 |
| y |
5.444 |
-35.280 |
0.000 |
| z |
0.000 |
0.000 |
-40.298 |
|
| Traceless |
| | x | y | z |
| x |
5.754 |
5.444 |
0.000 |
| y |
5.444 |
0.886 |
0.000 |
| z |
0.000 |
0.000 |
-6.640 |
|
| Polar |
| 3z2-r2 | -13.280 |
| x2-y2 | 3.245 |
| xy | 5.444 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.565 |
0.317 |
0.000 |
| y |
0.317 |
5.413 |
0.000 |
| z |
0.000 |
0.000 |
5.404 |
<r2> (average value of r
2) Å
2
| <r2> |
116.280 |
| (<r2>)1/2 |
10.783 |