Vibrational Frequencies calculated at BLYP/STO-3G
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 |
1255 |
1161 |
0.00 |
11.58 |
0.12 |
0.21 |
2 |
Ag |
680 |
629 |
0.00 |
5.23 |
0.21 |
0.35 |
3 |
Ag |
211 |
195 |
0.00 |
14.21 |
0.34 |
0.51 |
4 |
Au |
54 |
50 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
1192 |
1102 |
114.91 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
578 |
535 |
82.85 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
408 |
378 |
0.00 |
0.01 |
0.75 |
0.86 |
8 |
B2u |
1564 |
1447 |
36.58 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
56 |
52 |
0.02 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
1583 |
1464 |
0.00 |
10.43 |
0.75 |
0.86 |
11 |
B3g |
330 |
306 |
0.00 |
6.82 |
0.75 |
0.86 |
12 |
B3u |
244 |
225 |
0.05 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 4077.8 cm
-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 3772.8 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 BLYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.083 |
|
|
|
2 |
N |
0.083 |
|
|
|
3 |
O |
-0.041 |
|
|
|
4 |
O |
-0.041 |
|
|
|
5 |
O |
-0.041 |
|
|
|
6 |
O |
-0.041 |
|
|
|
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 |
-26.249 |
0.000 |
0.000 |
y |
0.000 |
-30.504 |
0.000 |
z |
0.000 |
0.000 |
-28.176 |
|
Traceless |
| x | y | z |
x |
3.091 |
0.000 |
0.000 |
y |
0.000 |
-3.291 |
0.000 |
z |
0.000 |
0.000 |
0.200 |
|
Polar |
3z2-r2 | 0.400 |
x2-y2 | 4.255 |
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 |
0.729 |
0.000 |
0.000 |
y |
0.000 |
4.627 |
0.000 |
z |
0.000 |
0.000 |
6.228 |
<r2> (average value of r
2) Å
2
<r2> |
155.296 |
(<r2>)1/2 |
12.462 |