Vibrational Frequencies calculated at HF/6-31G(2df,p)
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' |
4140 |
3749 |
124.94 |
|
|
|
2 |
A' |
2026 |
1835 |
148.13 |
|
|
|
3 |
A' |
1506 |
1363 |
248.21 |
|
|
|
4 |
A' |
1094 |
990 |
221.27 |
|
|
|
5 |
A' |
799 |
724 |
19.74 |
|
|
|
6 |
A" |
599 |
542 |
119.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5081.8 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 4601.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.356 |
|
|
|
2 |
O |
-0.486 |
|
|
|
3 |
N |
0.399 |
|
|
|
4 |
O |
-0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.395 |
0.578 |
0.000 |
2.464 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.101 |
0.614 |
0.000 |
y |
0.614 |
-17.822 |
0.000 |
z |
0.000 |
0.000 |
-15.641 |
|
Traceless |
| x | y | z |
x |
3.631 |
0.614 |
0.000 |
y |
0.614 |
-3.451 |
0.000 |
z |
0.000 |
0.000 |
-0.180 |
|
Polar |
3z2-r2 | -0.360 |
x2-y2 | 4.721 |
xy | 0.614 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.347 |
-0.237 |
0.000 |
y |
-0.237 |
1.784 |
0.000 |
z |
0.000 |
0.000 |
1.426 |
<r2> (average value of r
2) Å
2
<r2> |
32.229 |
(<r2>)1/2 |
5.677 |