Vibrational Frequencies calculated at PBE1PBE/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' |
3661 |
3516 |
44.91 |
96.66 |
0.65 |
0.79 |
2 |
A' |
3527 |
3388 |
64.22 |
155.80 |
0.16 |
0.27 |
3 |
A' |
3120 |
2996 |
23.38 |
113.86 |
0.33 |
0.50 |
4 |
A' |
1690 |
1623 |
147.50 |
6.69 |
0.75 |
0.85 |
5 |
A' |
1496 |
1437 |
168.55 |
3.99 |
0.24 |
0.38 |
6 |
A' |
1350 |
1297 |
135.46 |
4.65 |
0.52 |
0.68 |
7 |
A' |
1187 |
1140 |
16.64 |
12.19 |
0.46 |
0.63 |
8 |
A' |
902 |
866 |
13.78 |
11.90 |
0.28 |
0.44 |
9 |
A' |
444 |
427 |
2.53 |
4.16 |
0.65 |
0.79 |
10 |
A" |
994 |
955 |
28.73 |
0.92 |
0.75 |
0.86 |
11 |
A" |
718 |
690 |
167.61 |
1.23 |
0.75 |
0.86 |
12 |
A" |
555 |
533 |
165.03 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9821.6 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9432.7 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.101 |
|
|
|
2 |
S |
-0.129 |
|
|
|
3 |
N |
-0.730 |
|
|
|
4 |
H |
0.249 |
|
|
|
5 |
H |
0.362 |
|
|
|
6 |
H |
0.348 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.461 |
3.275 |
0.000 |
4.765 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.822 |
1.283 |
0.000 |
y |
1.283 |
-22.065 |
0.000 |
z |
0.000 |
0.000 |
-27.244 |
|
Traceless |
| x | y | z |
x |
2.832 |
1.283 |
0.000 |
y |
1.283 |
2.468 |
0.000 |
z |
0.000 |
0.000 |
-5.301 |
|
Polar |
3z2-r2 | -10.601 |
x2-y2 | 0.243 |
xy | 1.283 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.618 |
2.100 |
0.000 |
y |
2.100 |
6.035 |
0.000 |
z |
0.000 |
0.000 |
1.931 |
<r2> (average value of r
2) Å
2
<r2> |
67.160 |
(<r2>)1/2 |
8.195 |