Vibrational Frequencies calculated at TPSSh/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' |
3281 |
3168 |
2.84 |
242.13 |
0.31 |
0.48 |
2 |
A' |
3039 |
2934 |
38.36 |
113.48 |
0.48 |
0.65 |
3 |
A' |
2695 |
2603 |
1.08 |
96.27 |
0.34 |
0.51 |
4 |
A' |
1611 |
1555 |
97.56 |
8.23 |
0.25 |
0.40 |
5 |
A' |
1375 |
1328 |
27.79 |
10.95 |
0.19 |
0.31 |
6 |
A' |
1204 |
1163 |
61.53 |
17.76 |
0.75 |
0.86 |
7 |
A' |
950 |
917 |
55.48 |
6.08 |
0.67 |
0.81 |
8 |
A' |
682 |
658 |
82.60 |
6.83 |
0.31 |
0.47 |
9 |
A' |
422 |
407 |
14.56 |
3.59 |
0.50 |
0.66 |
10 |
A" |
1073 |
1036 |
0.88 |
0.54 |
0.75 |
0.86 |
11 |
A" |
743 |
718 |
95.05 |
5.97 |
0.75 |
0.86 |
12 |
A" |
432 |
417 |
43.33 |
3.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8752.9 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 8452.7 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 TPSSh/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.536 |
|
|
|
2 |
C |
-0.147 |
|
|
|
3 |
S |
0.019 |
|
|
|
4 |
H |
0.276 |
|
|
|
5 |
H |
0.223 |
|
|
|
6 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.437 |
1.418 |
0.000 |
1.484 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.488 |
1.277 |
0.000 |
y |
1.277 |
6.139 |
0.000 |
z |
0.000 |
0.000 |
2.057 |
<r2> (average value of r
2) Å
2
<r2> |
67.752 |
(<r2>)1/2 |
8.231 |