Vibrational Frequencies calculated at BLYP/3-21G
| 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' |
1476 |
1468 |
196.98 |
|
|
|
| 2 |
A' |
1331 |
1323 |
102.25 |
|
|
|
| 3 |
A' |
1083 |
1077 |
177.35 |
|
|
|
| 4 |
A' |
702 |
699 |
21.07 |
|
|
|
| 5 |
A' |
571 |
568 |
8.72 |
|
|
|
| 6 |
A' |
303 |
301 |
10.21 |
|
|
|
| 7 |
A' |
187 |
186 |
0.52 |
|
|
|
| 8 |
A" |
396 |
394 |
2.22 |
|
|
|
| 9 |
A" |
143 |
142 |
0.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3095.5 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3078.5 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
N |
0.269 |
|
|
|
| 2 |
N |
0.342 |
|
|
|
| 3 |
O |
-0.134 |
|
|
|
| 4 |
O |
-0.237 |
|
|
|
| 5 |
O |
-0.240 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.577 |
-1.545 |
0.000 |
1.649 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-28.534 |
1.344 |
0.000 |
| y |
1.344 |
-27.010 |
0.000 |
| z |
0.000 |
0.000 |
-23.758 |
|
| Traceless |
| | x | y | z |
| x |
-3.150 |
1.344 |
0.000 |
| y |
1.344 |
-0.865 |
0.000 |
| z |
0.000 |
0.000 |
4.014 |
|
| Polar |
| 3z2-r2 | 8.028 |
| x2-y2 | -1.523 |
| xy | 1.344 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.922 |
-0.325 |
0.000 |
| y |
-0.325 |
6.340 |
0.000 |
| z |
0.000 |
0.000 |
1.129 |
<r2> (average value of r
2) Å
2
| <r2> |
97.833 |
| (<r2>)1/2 |
9.891 |