Vibrational Frequencies calculated at HSEh1PBE/6-311+G(3df,2p)
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' |
2919 |
2919 |
132.03 |
217.95 |
0.36 |
0.53 |
2 |
A' |
1728 |
1728 |
83.05 |
14.92 |
0.68 |
0.81 |
3 |
A' |
1577 |
1577 |
11.59 |
11.19 |
0.44 |
0.61 |
Unscaled Zero Point Vibrational Energy (zpe) 3111.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3111.9 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 HSEh1PBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.133 |
|
|
|
2 |
N |
0.104 |
|
|
|
3 |
O |
-0.237 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.403 |
0.891 |
0.000 |
1.662 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.178 |
-1.477 |
0.000 |
y |
-1.477 |
-11.927 |
0.000 |
z |
0.000 |
0.000 |
-10.604 |
|
Traceless |
| x | y | z |
x |
0.088 |
-1.477 |
0.000 |
y |
-1.477 |
-1.036 |
0.000 |
z |
0.000 |
0.000 |
0.948 |
|
Polar |
3z2-r2 | 1.896 |
x2-y2 | 0.749 |
xy | -1.477 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.112 |
-0.344 |
0.000 |
y |
-0.344 |
2.611 |
0.000 |
z |
0.000 |
0.000 |
1.447 |
<r2> (average value of r
2) Å
2
<r2> |
14.142 |
(<r2>)1/2 |
3.761 |