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 |
Ag |
3422 |
3422 |
0.00 |
642.07 |
0.29 |
0.45 |
2 |
Ag |
2254 |
2254 |
0.00 |
27.46 |
0.45 |
0.62 |
3 |
Ag |
1170 |
1170 |
0.00 |
24.81 |
0.51 |
0.68 |
4 |
Ag |
951 |
951 |
0.00 |
53.23 |
0.16 |
0.28 |
5 |
Ag |
296 |
296 |
0.00 |
3.58 |
0.53 |
0.69 |
6 |
Au |
968 |
968 |
126.34 |
0.00 |
0.00 |
0.00 |
7 |
Au |
254 |
254 |
0.09 |
0.00 |
0.00 |
0.00 |
8 |
Bg |
663 |
663 |
0.00 |
3.25 |
0.75 |
0.86 |
9 |
Bu |
3422 |
3422 |
35.25 |
0.00 |
0.00 |
0.00 |
10 |
Bu |
1790 |
1790 |
219.34 |
0.00 |
0.00 |
0.00 |
11 |
Bu |
1150 |
1150 |
330.90 |
0.00 |
0.00 |
0.00 |
12 |
Bu |
288 |
288 |
8.47 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 8312.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8312.9 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.778 |
|
|
|
2 |
C |
0.778 |
|
|
|
3 |
N |
-1.076 |
|
|
|
4 |
N |
-1.076 |
|
|
|
5 |
H |
0.298 |
|
|
|
6 |
H |
0.298 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.746 |
-7.431 |
0.000 |
y |
-7.431 |
-23.953 |
0.000 |
z |
0.000 |
0.000 |
-23.176 |
|
Traceless |
| x | y | z |
x |
2.819 |
-7.431 |
0.000 |
y |
-7.431 |
-1.992 |
0.000 |
z |
0.000 |
0.000 |
-0.827 |
|
Polar |
3z2-r2 | -1.653 |
x2-y2 | 3.208 |
xy | -7.431 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.690 |
-1.674 |
0.000 |
y |
-1.674 |
11.391 |
0.000 |
z |
0.000 |
0.000 |
3.730 |
<r2> (average value of r
2) Å
2
<r2> |
80.273 |
(<r2>)1/2 |
8.960 |