Vibrational Frequencies calculated at BLYP/6-311G**
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' |
3625 |
3611 |
110.66 |
|
|
|
2 |
A' |
2276 |
2267 |
96.53 |
|
|
|
3 |
A' |
1216 |
1211 |
88.88 |
|
|
|
4 |
A' |
1045 |
1040 |
67.87 |
|
|
|
5 |
A' |
429 |
427 |
13.46 |
|
|
|
6 |
A" |
484 |
482 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4536.9 cm
-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 4519.2 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.258 |
|
|
|
2 |
C |
0.218 |
|
|
|
3 |
O |
-0.251 |
|
|
|
4 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.505 |
-3.589 |
0.000 |
3.892 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.158 |
-3.001 |
0.000 |
y |
-3.001 |
-18.373 |
0.000 |
z |
0.000 |
0.000 |
-16.714 |
|
Traceless |
| x | y | z |
x |
2.385 |
-3.001 |
0.000 |
y |
-3.001 |
-2.437 |
0.000 |
z |
0.000 |
0.000 |
0.052 |
|
Polar |
3z2-r2 | 0.104 |
x2-y2 | 3.215 |
xy | -3.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.862 |
-0.104 |
0.000 |
y |
-0.104 |
4.334 |
0.000 |
z |
0.000 |
0.000 |
1.600 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |