Vibrational Frequencies calculated at M06-2X/cc-pVDZ
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' |
3222 |
3222 |
0.16 |
|
|
|
2 |
A' |
3128 |
3128 |
17.49 |
|
|
|
3 |
A' |
1784 |
1784 |
9.37 |
|
|
|
4 |
A' |
1497 |
1497 |
0.34 |
|
|
|
5 |
A' |
1358 |
1358 |
7.01 |
|
|
|
6 |
A' |
1048 |
1048 |
0.15 |
|
|
|
7 |
A' |
1014 |
1014 |
56.89 |
|
|
|
8 |
A' |
747 |
747 |
14.05 |
|
|
|
9 |
A" |
3224 |
3224 |
19.36 |
|
|
|
10 |
A" |
1112 |
1112 |
1.44 |
|
|
|
11 |
A" |
994 |
994 |
0.11 |
|
|
|
12 |
A" |
810 |
810 |
16.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9968.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9968.6 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/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.144 |
|
|
|
2 |
C |
0.004 |
|
|
|
3 |
C |
-0.012 |
|
|
|
4 |
H |
0.038 |
|
|
|
5 |
H |
0.057 |
|
|
|
6 |
H |
0.057 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.660 |
1.282 |
0.000 |
2.098 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.188 |
-1.232 |
0.000 |
y |
-1.232 |
-15.584 |
0.000 |
z |
0.000 |
0.000 |
-17.324 |
|
Traceless |
| x | y | z |
x |
-3.734 |
-1.232 |
0.000 |
y |
-1.232 |
3.172 |
0.000 |
z |
0.000 |
0.000 |
0.562 |
|
Polar |
3z2-r2 | 1.123 |
x2-y2 | -4.604 |
xy | -1.232 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.711 |
-0.557 |
0.000 |
y |
-0.557 |
4.282 |
0.000 |
z |
0.000 |
0.000 |
2.689 |
<r2> (average value of r
2) Å
2
<r2> |
33.106 |
(<r2>)1/2 |
5.754 |