Vibrational Frequencies calculated at M06-2X/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3161 |
3010 |
60.10 |
291.97 |
0.12 |
0.22 |
2 |
A1 |
1749 |
1666 |
1.89 |
24.93 |
0.34 |
0.51 |
3 |
A1 |
1658 |
1579 |
8.85 |
9.65 |
0.75 |
0.86 |
4 |
B1 |
1025 |
976 |
135.45 |
2.38 |
0.75 |
0.86 |
5 |
B2 |
3194 |
3041 |
38.18 |
369.61 |
0.75 |
0.86 |
6 |
B2 |
1339 |
1275 |
8.83 |
4.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6062.7 cm
-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 5772.9 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.282 |
|
|
|
2 |
N |
-0.295 |
|
|
|
3 |
H |
0.289 |
|
|
|
4 |
H |
0.289 |
|
|
|
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 |
-3.774 |
3.774 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.317 |
0.000 |
0.000 |
y |
0.000 |
-11.747 |
0.000 |
z |
0.000 |
0.000 |
-12.556 |
|
Traceless |
| x | y | z |
x |
-0.166 |
0.000 |
0.000 |
y |
0.000 |
0.690 |
0.000 |
z |
0.000 |
0.000 |
-0.524 |
|
Polar |
3z2-r2 | -1.047 |
x2-y2 | -0.570 |
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 |
1.433 |
0.000 |
0.000 |
y |
0.000 |
2.380 |
0.000 |
z |
0.000 |
0.000 |
3.695 |
<r2> (average value of r
2) Å
2
<r2> |
16.768 |
(<r2>)1/2 |
4.095 |