Vibrational Frequencies calculated at PBEPBE/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' |
3366 |
3331 |
0.11 |
226.57 |
0.34 |
0.51 |
2 |
A' |
2963 |
2932 |
44.45 |
143.29 |
0.43 |
0.60 |
3 |
A' |
2547 |
2521 |
0.30 |
117.43 |
0.31 |
0.48 |
4 |
A' |
1613 |
1597 |
167.75 |
10.68 |
0.22 |
0.37 |
5 |
A' |
1349 |
1335 |
24.08 |
5.01 |
0.15 |
0.26 |
6 |
A' |
1176 |
1164 |
31.04 |
14.18 |
0.58 |
0.74 |
7 |
A' |
904 |
895 |
52.89 |
5.59 |
0.45 |
0.63 |
8 |
A' |
680 |
673 |
78.28 |
6.91 |
0.30 |
0.46 |
9 |
A' |
421 |
416 |
15.59 |
3.38 |
0.49 |
0.66 |
10 |
A" |
1008 |
997 |
2.56 |
0.90 |
0.75 |
0.86 |
11 |
A" |
712 |
704 |
86.24 |
3.62 |
0.75 |
0.86 |
12 |
A" |
410 |
405 |
44.88 |
4.79 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8573.9 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8484.7 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.444 |
|
|
|
2 |
C |
-0.188 |
|
|
|
3 |
S |
-0.049 |
|
|
|
4 |
H |
0.284 |
|
|
|
5 |
H |
0.220 |
|
|
|
6 |
H |
0.178 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.551 |
1.186 |
0.000 |
1.308 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.095 |
-1.365 |
0.000 |
y |
-1.365 |
-19.660 |
0.000 |
z |
0.000 |
0.000 |
-28.038 |
|
Traceless |
| x | y | z |
x |
-4.246 |
-1.365 |
0.000 |
y |
-1.365 |
8.406 |
0.000 |
z |
0.000 |
0.000 |
-4.160 |
|
Polar |
3z2-r2 | -8.321 |
x2-y2 | -8.435 |
xy | -1.365 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.191 |
1.370 |
0.000 |
y |
1.370 |
7.051 |
0.000 |
z |
0.000 |
0.000 |
2.661 |
<r2> (average value of r
2) Å
2
<r2> |
68.245 |
(<r2>)1/2 |
8.261 |