Vibrational Frequencies calculated at B97D3/6-311G*
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' |
2603 |
2603 |
280.64 |
245.63 |
0.35 |
0.51 |
2 |
A' |
1617 |
1617 |
88.46 |
16.26 |
0.74 |
0.85 |
3 |
A' |
1562 |
1562 |
24.25 |
36.60 |
0.62 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 2890.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2890.8 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.241 |
|
|
|
2 |
N |
-0.095 |
|
|
|
3 |
O |
-0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.372 |
0.829 |
0.000 |
1.603 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.950 |
-1.309 |
0.000 |
y |
-1.309 |
-11.782 |
0.000 |
z |
0.000 |
0.000 |
-10.305 |
|
Traceless |
| x | y | z |
x |
0.094 |
-1.309 |
0.000 |
y |
-1.309 |
-1.155 |
0.000 |
z |
0.000 |
0.000 |
1.061 |
|
Polar |
3z2-r2 | 2.122 |
x2-y2 | 0.833 |
xy | -1.309 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.630 |
-0.534 |
0.000 |
y |
-0.534 |
2.211 |
0.000 |
z |
0.000 |
0.000 |
0.865 |
<r2> (average value of r
2) Å
2
<r2> |
14.198 |
(<r2>)1/2 |
3.768 |