Vibrational Frequencies calculated at TPSSh/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' |
3634 |
3634 |
37.82 |
43.22 |
0.32 |
0.48 |
2 |
A' |
3309 |
3309 |
27.32 |
62.61 |
0.11 |
0.20 |
3 |
A' |
1829 |
1829 |
2.12 |
15.29 |
0.68 |
0.81 |
4 |
A' |
1540 |
1540 |
3.57 |
11.71 |
0.73 |
0.84 |
5 |
A' |
1249 |
1249 |
50.13 |
1.91 |
0.74 |
0.85 |
6 |
A' |
1091 |
1091 |
3.37 |
7.88 |
0.19 |
0.31 |
7 |
A" |
3489 |
3489 |
39.85 |
36.93 |
0.75 |
0.86 |
8 |
A" |
1354 |
1354 |
1.93 |
10.86 |
0.75 |
0.86 |
9 |
A" |
195 |
195 |
107.93 |
8.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8844.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8844.6 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.269 |
|
|
|
2 |
O |
-0.190 |
|
|
|
3 |
H |
0.172 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
H |
0.143 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.455 |
0.114 |
0.000 |
0.469 |
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 |
1.158 |
0.612 |
0.000 |
y |
0.612 |
1.405 |
0.000 |
z |
0.000 |
0.000 |
0.918 |
<r2> (average value of r
2) Å
2
<r2> |
21.079 |
(<r2>)1/2 |
4.591 |