Vibrational Frequencies calculated at HF/CEP-121G*
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' |
2051 |
1853 |
269.60 |
|
|
|
2 |
A' |
1901 |
1717 |
750.06 |
|
|
|
3 |
A' |
1580 |
1427 |
115.70 |
|
|
|
4 |
A' |
925 |
836 |
0.49 |
|
|
|
5 |
A' |
853 |
770 |
87.83 |
|
|
|
6 |
A' |
448 |
405 |
57.95 |
|
|
|
7 |
A' |
363 |
328 |
1.98 |
|
|
|
8 |
A" |
672 |
607 |
25.64 |
|
|
|
9 |
A" |
99 |
90 |
1.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4445.4 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 4016.0 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 HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.244 |
|
|
|
2 |
N |
0.521 |
|
|
|
3 |
O |
-0.073 |
|
|
|
4 |
O |
-0.341 |
|
|
|
5 |
O |
-0.349 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.642 |
-2.014 |
0.000 |
2.114 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.294 |
0.827 |
0.000 |
y |
0.827 |
-28.974 |
0.000 |
z |
0.000 |
0.000 |
-24.110 |
|
Traceless |
| x | y | z |
x |
-3.752 |
0.827 |
0.000 |
y |
0.827 |
-1.772 |
0.000 |
z |
0.000 |
0.000 |
5.524 |
|
Polar |
3z2-r2 | 11.048 |
x2-y2 | -1.320 |
xy | 0.827 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.660 |
-0.674 |
0.000 |
y |
-0.674 |
5.273 |
0.000 |
z |
0.000 |
0.000 |
1.909 |
<r2> (average value of r
2) Å
2
<r2> |
68.808 |
(<r2>)1/2 |
8.295 |