Vibrational Frequencies calculated at HF/daug-cc-pVTZ
| 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' |
1934 |
1749 |
767.32 |
|
|
|
| 2 |
A' |
1536 |
1390 |
276.18 |
|
|
|
| 3 |
A' |
1284 |
1161 |
11.83 |
|
|
|
| 4 |
A' |
1029 |
931 |
191.66 |
|
|
|
| 5 |
A' |
831 |
752 |
10.70 |
|
|
|
| 6 |
A' |
638 |
577 |
3.28 |
|
|
|
| 7 |
A' |
399 |
361 |
1.71 |
|
|
|
| 8 |
A" |
890 |
805 |
24.21 |
|
|
|
| 9 |
A" |
163 |
148 |
0.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4352.3 cm
-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3937.1 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/daug-cc-pVTZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
2.282 |
|
|
|
| 2 |
O |
-0.064 |
|
|
|
| 3 |
O |
-0.828 |
|
|
|
| 4 |
O |
-0.950 |
|
|
|
| 5 |
F |
-0.440 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.238 |
-0.793 |
0.000 |
0.828 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.178 |
0.606 |
0.000 |
| y |
0.606 |
-27.839 |
0.000 |
| z |
0.000 |
0.000 |
-24.413 |
|
| Traceless |
| | x | y | z |
| x |
-2.052 |
0.606 |
0.000 |
| y |
0.606 |
-1.543 |
0.000 |
| z |
0.000 |
0.000 |
3.595 |
|
| Polar |
| 3z2-r2 | 7.191 |
| x2-y2 | -0.339 |
| xy | 0.606 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.366 |
-0.660 |
0.000 |
| y |
-0.660 |
4.681 |
0.000 |
| z |
0.000 |
0.000 |
2.296 |
<r2> (average value of r
2) Å
2
| <r2> |
84.838 |
| (<r2>)1/2 |
9.211 |