Vibrational Frequencies calculated at BLYP/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1370 |
1362 |
0.00 |
18.55 |
0.48 |
0.65 |
2 |
Ag |
789 |
785 |
0.00 |
17.84 |
0.09 |
0.17 |
3 |
Ag |
238 |
237 |
0.00 |
38.35 |
0.28 |
0.44 |
4 |
Au |
80 |
79 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
1229 |
1222 |
466.32 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
698 |
694 |
260.75 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
585 |
581 |
0.00 |
0.29 |
0.75 |
0.86 |
8 |
B2u |
1706 |
1696 |
576.05 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
170 |
169 |
0.05 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
1682 |
1673 |
0.00 |
27.30 |
0.75 |
0.86 |
11 |
B3g |
420 |
418 |
0.00 |
9.89 |
0.75 |
0.86 |
12 |
B3u |
371 |
369 |
9.24 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4667.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 4642.7 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.062 |
|
|
|
2 |
N |
-0.062 |
|
|
|
3 |
O |
0.031 |
|
|
|
4 |
O |
0.031 |
|
|
|
5 |
O |
0.031 |
|
|
|
6 |
O |
0.031 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.057 |
0.000 |
0.000 |
y |
0.000 |
-36.362 |
0.000 |
z |
0.000 |
0.000 |
-34.715 |
|
Traceless |
| x | y | z |
x |
5.481 |
0.000 |
0.000 |
y |
0.000 |
-3.976 |
0.000 |
z |
0.000 |
0.000 |
-1.506 |
|
Polar |
3z2-r2 | -3.011 |
x2-y2 | 6.305 |
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 |
2.866 |
0.000 |
0.000 |
y |
0.000 |
7.583 |
0.000 |
z |
0.000 |
0.000 |
9.345 |
<r2> (average value of r
2) Å
2
<r2> |
139.525 |
(<r2>)1/2 |
11.812 |