Vibrational Frequencies calculated at B1B95/6-31G(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 |
Ag |
1487 |
1424 |
0.00 |
|
|
|
2 |
Ag |
856 |
820 |
0.00 |
|
|
|
3 |
Ag |
318 |
305 |
0.00 |
|
|
|
4 |
Au |
98 |
94 |
0.00 |
|
|
|
5 |
B1u |
1358 |
1300 |
418.00 |
|
|
|
6 |
B1u |
772 |
739 |
227.01 |
|
|
|
7 |
B2g |
738 |
707 |
0.00 |
|
|
|
8 |
B2u |
1911 |
1830 |
633.91 |
|
|
|
9 |
B2u |
248 |
238 |
0.13 |
|
|
|
10 |
B3g |
1879 |
1800 |
0.00 |
|
|
|
11 |
B3g |
523 |
501 |
0.00 |
|
|
|
12 |
B3u |
462 |
442 |
17.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5324.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5099.3 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 B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.591 |
|
|
|
2 |
N |
0.591 |
|
|
|
3 |
O |
-0.295 |
|
|
|
4 |
O |
-0.295 |
|
|
|
5 |
O |
-0.295 |
|
|
|
6 |
O |
-0.295 |
|
|
|
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 |
-28.611 |
0.000 |
0.000 |
y |
0.000 |
-34.946 |
0.000 |
z |
0.000 |
0.000 |
-33.123 |
|
Traceless |
| x | y | z |
x |
5.423 |
0.000 |
0.000 |
y |
0.000 |
-4.079 |
0.000 |
z |
0.000 |
0.000 |
-1.344 |
|
Polar |
3z2-r2 | -2.688 |
x2-y2 | 6.334 |
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 |
2.467 |
0.000 |
0.000 |
y |
0.000 |
6.149 |
0.000 |
z |
0.000 |
0.000 |
6.438 |
<r2> (average value of r
2) Å
2
<r2> |
125.202 |
(<r2>)1/2 |
11.189 |