Vibrational Frequencies calculated at HF/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2074 |
1885 |
4.28 |
|
|
|
2 |
A1 |
1230 |
1118 |
58.57 |
|
|
|
3 |
A1 |
571 |
519 |
1.80 |
|
|
|
4 |
A1 |
329 |
299 |
2.65 |
|
|
|
5 |
A2 |
237 |
215 |
0.00 |
|
|
|
6 |
B1 |
159 |
145 |
0.31 |
|
|
|
7 |
B2 |
2008 |
1824 |
518.84 |
|
|
|
8 |
B2 |
935 |
849 |
310.48 |
|
|
|
9 |
B2 |
756 |
687 |
771.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4149.9 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3770.6 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.132 |
|
|
|
2 |
N |
0.173 |
|
|
|
3 |
N |
0.173 |
|
|
|
4 |
O |
-0.106 |
|
|
|
5 |
O |
-0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.689 |
0.689 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.232 |
0.000 |
0.000 |
y |
0.000 |
-30.053 |
0.000 |
z |
0.000 |
0.000 |
-28.378 |
|
Traceless |
| x | y | z |
x |
4.983 |
0.000 |
0.000 |
y |
0.000 |
-3.748 |
0.000 |
z |
0.000 |
0.000 |
-1.235 |
|
Polar |
3z2-r2 | -2.470 |
x2-y2 | 5.821 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.110 |
0.000 |
0.000 |
y |
0.000 |
6.639 |
0.000 |
z |
0.000 |
0.000 |
2.690 |
<r2> (average value of r
2) Å
2
<r2> |
107.099 |
(<r2>)1/2 |
10.349 |