Vibrational Frequencies calculated at M06-2X/daug-cc-pVTZ
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 |
3090 |
3090 |
0.93 |
179.94 |
0.00 |
0.00 |
2 |
A1 |
2428 |
2428 |
11.86 |
67.06 |
0.16 |
0.27 |
3 |
A1 |
1408 |
1408 |
1.68 |
4.09 |
0.47 |
0.64 |
4 |
A1 |
942 |
942 |
1.83 |
8.63 |
0.05 |
0.10 |
5 |
E |
3168 |
3168 |
0.01 |
45.83 |
0.75 |
0.86 |
5 |
E |
3168 |
3168 |
0.02 |
47.32 |
0.75 |
0.86 |
6 |
E |
1481 |
1481 |
10.61 |
4.82 |
0.75 |
0.86 |
6 |
E |
1481 |
1481 |
10.60 |
4.77 |
0.75 |
0.86 |
7 |
E |
1063 |
1063 |
2.07 |
0.01 |
0.53 |
0.70 |
7 |
E |
1063 |
1063 |
2.09 |
0.03 |
0.75 |
0.86 |
8 |
E |
387 |
387 |
0.77 |
0.92 |
0.75 |
0.86 |
8 |
E |
387 |
387 |
0.77 |
0.96 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10032.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10032.5 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 M06-2X/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.835 |
|
|
|
2 |
C |
0.334 |
|
|
|
3 |
N |
-1.012 |
|
|
|
4 |
H |
0.504 |
|
|
|
5 |
H |
0.504 |
|
|
|
6 |
H |
0.504 |
|
|
|
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 |
-4.049 |
4.049 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.677 |
0.000 |
0.000 |
y |
0.000 |
-17.677 |
0.000 |
z |
0.000 |
0.000 |
-20.800 |
|
Traceless |
| x | y | z |
x |
1.562 |
0.000 |
0.000 |
y |
0.000 |
1.562 |
0.000 |
z |
0.000 |
0.000 |
-3.124 |
|
Polar |
3z2-r2 | -6.247 |
x2-y2 | 0.000 |
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 |
3.558 |
0.000 |
0.000 |
y |
0.000 |
3.562 |
-0.002 |
z |
0.000 |
-0.002 |
5.807 |
<r2> (average value of r
2) Å
2
<r2> |
45.006 |
(<r2>)1/2 |
6.709 |