Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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' |
3389 |
3389 |
0.21 |
203.21 |
0.31 |
0.48 |
2 |
A' |
2984 |
2984 |
40.51 |
113.51 |
0.42 |
0.60 |
3 |
A' |
2632 |
2632 |
0.17 |
94.68 |
0.28 |
0.44 |
4 |
A' |
1618 |
1618 |
158.52 |
13.38 |
0.25 |
0.40 |
5 |
A' |
1345 |
1345 |
21.51 |
5.41 |
0.16 |
0.27 |
6 |
A' |
1175 |
1175 |
33.60 |
13.74 |
0.64 |
0.78 |
7 |
A' |
903 |
903 |
44.45 |
5.29 |
0.43 |
0.60 |
8 |
A' |
675 |
675 |
71.49 |
7.15 |
0.20 |
0.33 |
9 |
A' |
416 |
416 |
14.06 |
3.25 |
0.41 |
0.59 |
10 |
A" |
1021 |
1021 |
3.30 |
0.71 |
0.75 |
0.86 |
11 |
A" |
713 |
713 |
60.32 |
4.54 |
0.75 |
0.86 |
12 |
A" |
394 |
394 |
31.31 |
0.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8632.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8632.2 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.392 |
|
|
|
2 |
C |
0.032 |
|
|
|
3 |
S |
-0.192 |
|
|
|
4 |
H |
0.236 |
|
|
|
5 |
H |
0.125 |
|
|
|
6 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.636 |
1.023 |
0.000 |
1.204 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.222 |
-1.507 |
0.000 |
y |
-1.507 |
-19.673 |
0.000 |
z |
0.000 |
0.000 |
-26.977 |
|
Traceless |
| x | y | z |
x |
-3.897 |
-1.507 |
0.000 |
y |
-1.507 |
7.427 |
0.000 |
z |
0.000 |
0.000 |
-3.530 |
|
Polar |
3z2-r2 | -7.060 |
x2-y2 | -7.549 |
xy | -1.507 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.974 |
1.342 |
0.000 |
y |
1.342 |
6.963 |
0.000 |
z |
0.000 |
0.000 |
3.312 |
<r2> (average value of r
2) Å
2
<r2> |
67.766 |
(<r2>)1/2 |
8.232 |