Vibrational Frequencies calculated at B2PLYP/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 |
3638 |
3638 |
38.34 |
|
|
|
2 |
A |
3509 |
3509 |
63.93 |
|
|
|
3 |
A |
3213 |
3213 |
0.83 |
|
|
|
4 |
A |
3121 |
3121 |
11.13 |
|
|
|
5 |
A |
3068 |
3068 |
11.62 |
|
|
|
6 |
A |
1707 |
1707 |
122.26 |
|
|
|
7 |
A |
1575 |
1575 |
12.12 |
|
|
|
8 |
A |
1564 |
1564 |
7.27 |
|
|
|
9 |
A |
1469 |
1469 |
12.70 |
|
|
|
10 |
A |
1420 |
1420 |
233.45 |
|
|
|
11 |
A |
1347 |
1347 |
43.61 |
|
|
|
12 |
A |
1093 |
1093 |
2.50 |
|
|
|
13 |
A |
1068 |
1068 |
12.43 |
|
|
|
14 |
A |
982 |
982 |
20.55 |
|
|
|
15 |
A |
695 |
695 |
147.80 |
|
|
|
16 |
A |
690 |
690 |
8.75 |
|
|
|
17 |
A |
547 |
547 |
106.28 |
|
|
|
18 |
A |
505 |
505 |
44.90 |
|
|
|
19 |
A |
426 |
426 |
1.78 |
|
|
|
20 |
A |
372 |
372 |
2.22 |
|
|
|
21 |
A |
33 |
33 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16021.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16021.1 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.054 |
|
|
|
2 |
S |
-0.010 |
|
|
|
3 |
C |
-0.600 |
|
|
|
4 |
N |
-0.694 |
|
|
|
5 |
H |
0.247 |
|
|
|
6 |
H |
0.215 |
|
|
|
7 |
H |
0.215 |
|
|
|
8 |
H |
0.331 |
|
|
|
9 |
H |
0.350 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
4.934 |
1.675 |
-0.001 |
5.211 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.766 |
1.301 |
-0.002 |
y |
1.301 |
-27.631 |
-0.001 |
z |
-0.002 |
-0.001 |
-33.929 |
|
Traceless |
| x | y | z |
x |
-0.986 |
1.301 |
-0.002 |
y |
1.301 |
5.216 |
-0.001 |
z |
-0.002 |
-0.001 |
-4.230 |
|
Polar |
3z2-r2 | -8.460 |
x2-y2 | -4.135 |
xy | 1.301 |
xz | -0.002 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.353 |
0.849 |
0.000 |
y |
0.849 |
5.484 |
0.000 |
z |
0.000 |
0.000 |
3.099 |
<r2> (average value of r
2) Å
2
<r2> |
111.342 |
(<r2>)1/2 |
10.552 |