Vibrational Frequencies calculated at B3LYP/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' |
3783 |
3656 |
18.70 |
58.71 |
0.34 |
0.51 |
2 |
A' |
3441 |
3325 |
3.73 |
100.29 |
0.13 |
0.23 |
3 |
A' |
1733 |
1674 |
26.98 |
10.61 |
0.66 |
0.80 |
4 |
A' |
1447 |
1398 |
28.07 |
4.97 |
0.75 |
0.86 |
5 |
A' |
1184 |
1144 |
144.47 |
1.67 |
0.68 |
0.81 |
6 |
A' |
937 |
905 |
12.05 |
13.92 |
0.21 |
0.34 |
7 |
A" |
3517 |
3399 |
1.32 |
62.80 |
0.75 |
0.86 |
8 |
A" |
1355 |
1309 |
0.04 |
10.05 |
0.75 |
0.86 |
9 |
A" |
432 |
417 |
215.36 |
4.74 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8914.7 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8614.3 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 B3LYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.562 |
|
|
|
2 |
O |
-0.509 |
|
|
|
3 |
H |
0.403 |
|
|
|
4 |
H |
0.334 |
|
|
|
5 |
H |
0.334 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.092 |
0.624 |
0.000 |
0.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.108 |
0.632 |
0.000 |
0.641 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.033 |
4.073 |
0.000 |
y |
4.073 |
-12.579 |
0.000 |
z |
0.000 |
0.000 |
-11.458 |
|
Traceless |
| x | y | z |
x |
0.985 |
4.073 |
0.000 |
y |
4.073 |
-1.334 |
0.000 |
z |
0.000 |
0.000 |
0.349 |
|
Polar |
3z2-r2 | 0.697 |
x2-y2 | 1.546 |
xy | 4.073 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.741 |
0.435 |
0.000 |
y |
0.435 |
2.292 |
0.000 |
z |
0.000 |
0.000 |
1.652 |
<r2> (average value of r
2) Å
2
<r2> |
20.692 |
(<r2>)1/2 |
4.549 |