Vibrational Frequencies calculated at HF/cc-pVQZ
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' |
4129 |
3751 |
133.84 |
|
|
|
2 |
A' |
2014 |
1830 |
171.75 |
|
|
|
3 |
A' |
1496 |
1359 |
248.81 |
|
|
|
4 |
A' |
1070 |
972 |
248.36 |
|
|
|
5 |
A' |
799 |
725 |
25.51 |
|
|
|
6 |
A" |
594 |
539 |
120.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5050.7 cm
-1
Scaled (by 0.9084) Zero Point Vibrational Energy (zpe) 4588.0 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.242 |
|
|
|
2 |
O |
-0.261 |
|
|
|
3 |
N |
0.214 |
|
|
|
4 |
O |
-0.195 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.385 |
0.613 |
0.000 |
2.462 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.397 |
0.590 |
0.000 |
y |
0.590 |
-18.169 |
0.000 |
z |
0.000 |
0.000 |
-15.799 |
|
Traceless |
| x | y | z |
x |
3.587 |
0.590 |
0.000 |
y |
0.590 |
-3.571 |
0.000 |
z |
0.000 |
0.000 |
-0.016 |
|
Polar |
3z2-r2 | -0.032 |
x2-y2 | 4.772 |
xy | 0.590 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.606 |
-0.247 |
0.000 |
y |
-0.247 |
2.070 |
0.000 |
z |
0.000 |
0.000 |
1.613 |
<r2> (average value of r
2) Å
2
<r2> |
32.361 |
(<r2>)1/2 |
5.689 |