Vibrational Frequencies calculated at B3LYP/STO-3G
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' |
3443 |
3073 |
12.87 |
98.69 |
0.27 |
0.42 |
2 |
A' |
3319 |
2961 |
1.68 |
44.34 |
0.63 |
0.77 |
3 |
A' |
2955 |
2637 |
11.41 |
59.76 |
0.28 |
0.44 |
4 |
A' |
1712 |
1527 |
72.35 |
9.04 |
0.17 |
0.29 |
5 |
A' |
1444 |
1288 |
28.37 |
5.71 |
0.09 |
0.16 |
6 |
A' |
1325 |
1182 |
8.44 |
21.67 |
0.73 |
0.85 |
7 |
A' |
1054 |
940 |
31.74 |
6.09 |
0.48 |
0.65 |
8 |
A' |
824 |
735 |
39.79 |
5.02 |
0.27 |
0.42 |
9 |
A' |
431 |
384 |
11.62 |
3.09 |
0.55 |
0.71 |
10 |
A" |
1093 |
975 |
0.93 |
0.39 |
0.75 |
0.86 |
11 |
A" |
730 |
652 |
40.91 |
3.70 |
0.75 |
0.86 |
12 |
A" |
426 |
380 |
24.90 |
6.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9376.3 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 8367.4 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.304 |
|
|
|
2 |
C |
-0.088 |
|
|
|
3 |
S |
0.158 |
|
|
|
4 |
H |
0.146 |
|
|
|
5 |
H |
0.074 |
|
|
|
6 |
H |
0.013 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.055 |
0.497 |
0.000 |
1.166 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.747 |
-1.118 |
0.000 |
y |
-1.118 |
-18.498 |
0.000 |
z |
0.000 |
0.000 |
-23.451 |
|
Traceless |
| x | y | z |
x |
-4.773 |
-1.118 |
0.000 |
y |
-1.118 |
6.101 |
0.000 |
z |
0.000 |
0.000 |
-1.328 |
|
Polar |
3z2-r2 | -2.656 |
x2-y2 | -7.249 |
xy | -1.118 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.191 |
0.913 |
0.000 |
y |
0.913 |
4.020 |
0.000 |
z |
0.000 |
0.000 |
0.561 |
<r2> (average value of r
2) Å
2
<r2> |
67.250 |
(<r2>)1/2 |
8.201 |