Vibrational Frequencies calculated at B2PLYP/6-31G*
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' |
3724 |
3535 |
46.44 |
95.26 |
0.63 |
0.77 |
2 |
A' |
3590 |
3408 |
66.81 |
162.22 |
0.15 |
0.26 |
3 |
A' |
3153 |
2993 |
26.72 |
122.91 |
0.34 |
0.51 |
4 |
A' |
1679 |
1594 |
180.91 |
4.53 |
0.74 |
0.85 |
5 |
A' |
1495 |
1419 |
168.86 |
1.86 |
0.19 |
0.31 |
6 |
A' |
1344 |
1275 |
124.04 |
4.89 |
0.65 |
0.79 |
7 |
A' |
1164 |
1105 |
18.38 |
13.89 |
0.41 |
0.58 |
8 |
A' |
893 |
848 |
12.49 |
17.59 |
0.26 |
0.41 |
9 |
A' |
439 |
416 |
2.20 |
4.26 |
0.64 |
0.78 |
10 |
A" |
973 |
923 |
27.71 |
0.98 |
0.75 |
0.86 |
11 |
A" |
634 |
602 |
7.40 |
1.31 |
0.75 |
0.86 |
12 |
A" |
304 |
289 |
242.34 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9695.7 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 9203.2 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.038 |
|
|
|
2 |
S |
-0.209 |
|
|
|
3 |
N |
-0.671 |
|
|
|
4 |
H |
0.184 |
|
|
|
5 |
H |
0.373 |
|
|
|
6 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.353 |
3.199 |
0.000 |
4.635 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.193 |
1.227 |
0.003 |
y |
1.227 |
-22.394 |
0.002 |
z |
0.003 |
0.002 |
-27.220 |
|
Traceless |
| x | y | z |
x |
2.613 |
1.227 |
0.003 |
y |
1.227 |
2.313 |
0.002 |
z |
0.003 |
0.002 |
-4.926 |
|
Polar |
3z2-r2 | -9.852 |
x2-y2 | 0.200 |
xy | 1.227 |
xz | 0.003 |
yz | 0.002 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.137 |
2.209 |
-0.000 |
y |
2.209 |
6.482 |
-0.000 |
z |
-0.000 |
-0.000 |
2.367 |
<r2> (average value of r
2) Å
2
<r2> |
67.453 |
(<r2>)1/2 |
8.213 |