Vibrational Frequencies calculated at HF/CEP-121G
| 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 |
1888 |
1722 |
2.20 |
|
|
|
| 2 |
A1 |
1135 |
1035 |
61.51 |
|
|
|
| 3 |
A1 |
537 |
490 |
0.79 |
|
|
|
| 4 |
A1 |
288 |
263 |
3.81 |
|
|
|
| 5 |
A2 |
201 |
183 |
0.00 |
|
|
|
| 6 |
B1 |
152 |
139 |
0.03 |
|
|
|
| 7 |
B2 |
1825 |
1665 |
424.36 |
|
|
|
| 8 |
B2 |
919 |
839 |
624.30 |
|
|
|
| 9 |
B2 |
728 |
665 |
361.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3836.5 cm
-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 3500.8 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/CEP-121G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
O |
-0.338 |
|
|
|
| 2 |
N |
0.281 |
|
|
|
| 3 |
N |
0.281 |
|
|
|
| 4 |
O |
-0.112 |
|
|
|
| 5 |
O |
-0.112 |
|
|
|
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 |
-0.980 |
0.980 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.662 |
0.000 |
0.000 |
| y |
0.000 |
-32.106 |
0.000 |
| z |
0.000 |
0.000 |
-29.419 |
|
| Traceless |
| | x | y | z |
| x |
6.101 |
0.000 |
0.000 |
| y |
0.000 |
-5.066 |
0.000 |
| z |
0.000 |
0.000 |
-1.035 |
|
| Polar |
| 3z2-r2 | -2.070 |
| x2-y2 | 7.444 |
| 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 |
1.745 |
0.000 |
0.000 |
| y |
0.000 |
7.445 |
0.000 |
| z |
0.000 |
0.000 |
2.554 |
<r2> (average value of r
2) Å
2
| <r2> |
89.515 |
| (<r2>)1/2 |
9.461 |