Vibrational Frequencies calculated at HF/6-31G
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' |
3923 |
3542 |
171.91 |
39.91 |
0.33 |
0.49 |
2 |
A' |
1784 |
1610 |
409.54 |
4.84 |
0.36 |
0.53 |
3 |
A' |
1427 |
1288 |
308.60 |
5.69 |
0.28 |
0.43 |
4 |
A' |
1392 |
1257 |
225.81 |
1.23 |
0.74 |
0.85 |
5 |
A' |
1012 |
914 |
114.74 |
17.09 |
0.13 |
0.23 |
6 |
A' |
728 |
657 |
4.99 |
6.91 |
0.54 |
0.70 |
7 |
A' |
635 |
574 |
14.60 |
3.66 |
0.70 |
0.82 |
8 |
A" |
811 |
732 |
27.83 |
0.46 |
0.75 |
0.86 |
9 |
A" |
505 |
456 |
245.63 |
2.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6108.0 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 5514.9 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.654 |
|
|
|
2 |
O |
-0.449 |
|
|
|
3 |
O |
-0.375 |
|
|
|
4 |
O |
-0.298 |
|
|
|
5 |
H |
0.469 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.157 |
-2.881 |
0.000 |
3.105 |
CHELPG |
1.142 |
-2.863 |
0.000 |
3.082 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.500 |
-2.895 |
0.000 |
y |
-2.895 |
-20.520 |
0.000 |
z |
0.000 |
0.000 |
-21.196 |
|
Traceless |
| x | y | z |
x |
-5.641 |
-2.895 |
0.000 |
y |
-2.895 |
3.328 |
0.000 |
z |
0.000 |
0.000 |
2.314 |
|
Polar |
3z2-r2 | 4.627 |
x2-y2 | -5.980 |
xy | -2.895 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.933 |
-0.508 |
0.000 |
y |
-0.508 |
2.955 |
0.000 |
z |
0.000 |
0.000 |
0.856 |
<r2> (average value of r
2) Å
2
<r2> |
55.592 |
(<r2>)1/2 |
7.456 |