Vibrational Frequencies calculated at B1B95/6-311G**
| 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' |
3560 |
3418 |
44.85 |
|
|
|
| 2 |
A' |
3203 |
3075 |
0.11 |
|
|
|
| 3 |
A' |
3096 |
2972 |
0.09 |
|
|
|
| 4 |
A' |
1600 |
1536 |
48.71 |
|
|
|
| 5 |
A' |
1453 |
1395 |
7.76 |
|
|
|
| 6 |
A' |
1362 |
1307 |
21.18 |
|
|
|
| 7 |
A' |
1164 |
1117 |
196.33 |
|
|
|
| 8 |
A' |
994 |
954 |
32.80 |
|
|
|
| 9 |
A' |
888 |
853 |
128.34 |
|
|
|
| 10 |
A' |
738 |
708 |
13.16 |
|
|
|
| 11 |
A' |
655 |
628 |
235.68 |
|
|
|
| 12 |
A' |
501 |
481 |
51.91 |
|
|
|
| 13 |
A' |
476 |
457 |
10.82 |
|
|
|
| 14 |
A' |
295 |
283 |
4.63 |
|
|
|
| 15 |
A" |
3670 |
3524 |
52.59 |
|
|
|
| 16 |
A" |
3212 |
3084 |
0.30 |
|
|
|
| 17 |
A" |
1453 |
1395 |
0.77 |
|
|
|
| 18 |
A" |
1386 |
1331 |
265.16 |
|
|
|
| 19 |
A" |
1091 |
1048 |
1.03 |
|
|
|
| 20 |
A" |
974 |
935 |
1.38 |
|
|
|
| 21 |
A" |
399 |
383 |
0.06 |
|
|
|
| 22 |
A" |
329 |
316 |
2.04 |
|
|
|
| 23 |
A" |
229 |
219 |
0.13 |
|
|
|
| 24 |
A" |
164 |
158 |
39.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16444.3 cm
-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 15788.1 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 B1B95/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.481 |
|
|
|
| 2 |
S |
0.985 |
|
|
|
| 3 |
N |
-0.604 |
|
|
|
| 4 |
O |
-0.502 |
|
|
|
| 5 |
O |
-0.502 |
|
|
|
| 6 |
H |
0.190 |
|
|
|
| 7 |
H |
0.178 |
|
|
|
| 8 |
H |
0.178 |
|
|
|
| 9 |
H |
0.279 |
|
|
|
| 10 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-1.755 |
3.221 |
0.000 |
3.668 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-32.329 |
5.713 |
0.000 |
| y |
5.713 |
-36.531 |
0.000 |
| z |
0.000 |
0.000 |
-41.151 |
|
| Traceless |
| | x | y | z |
| x |
6.512 |
5.713 |
0.000 |
| y |
5.713 |
0.209 |
0.000 |
| z |
0.000 |
0.000 |
-6.721 |
|
| Polar |
| 3z2-r2 | -13.443 |
| x2-y2 | 4.202 |
| xy | 5.713 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
6.227 |
0.303 |
0.000 |
| y |
0.303 |
5.882 |
0.000 |
| z |
0.000 |
0.000 |
6.049 |
<r2> (average value of r
2) Å
2
| <r2> |
119.902 |
| (<r2>)1/2 |
10.950 |