Vibrational Frequencies calculated at M06-2X/6-31G
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' |
3636 |
3636 |
102.35 |
55.53 |
0.31 |
0.48 |
2 |
A' |
1715 |
1715 |
281.91 |
2.06 |
0.50 |
0.67 |
3 |
A' |
1330 |
1330 |
138.05 |
4.79 |
0.62 |
0.76 |
4 |
A' |
1315 |
1315 |
205.89 |
7.26 |
0.27 |
0.42 |
5 |
A' |
905 |
905 |
156.59 |
11.81 |
0.13 |
0.23 |
6 |
A' |
663 |
663 |
0.88 |
8.08 |
0.53 |
0.69 |
7 |
A' |
577 |
577 |
11.86 |
3.99 |
0.70 |
0.82 |
8 |
A" |
746 |
746 |
11.97 |
0.13 |
0.75 |
0.86 |
9 |
A" |
472 |
472 |
208.04 |
4.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5679.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5679.2 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 M06-2X/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.434 |
|
|
|
2 |
O |
-0.382 |
|
|
|
3 |
O |
-0.271 |
|
|
|
4 |
O |
-0.213 |
|
|
|
5 |
H |
0.431 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.337 |
-2.361 |
0.000 |
2.713 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.452 |
-3.018 |
0.000 |
y |
-3.018 |
-20.585 |
0.000 |
z |
0.000 |
0.000 |
-21.167 |
|
Traceless |
| x | y | z |
x |
-4.576 |
-3.018 |
0.000 |
y |
-3.018 |
2.725 |
0.000 |
z |
0.000 |
0.000 |
1.851 |
|
Polar |
3z2-r2 | 3.702 |
x2-y2 | -4.868 |
xy | -3.018 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.974 |
-0.418 |
0.000 |
y |
-0.418 |
3.310 |
0.000 |
z |
0.000 |
0.000 |
0.898 |
<r2> (average value of r
2) Å
2
<r2> |
57.244 |
(<r2>)1/2 |
7.566 |