Vibrational Frequencies calculated at M06-2X/6-311G**
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' |
3166 |
3166 |
11.70 |
77.44 |
0.65 |
0.79 |
2 |
A' |
3071 |
3071 |
35.90 |
163.27 |
0.01 |
0.02 |
3 |
A' |
2439 |
2439 |
1221.18 |
2.38 |
0.05 |
0.09 |
4 |
A' |
1558 |
1558 |
2.62 |
12.93 |
0.17 |
0.29 |
5 |
A' |
1501 |
1501 |
11.33 |
16.38 |
0.66 |
0.80 |
6 |
A' |
1467 |
1467 |
31.55 |
14.63 |
0.48 |
0.65 |
7 |
A' |
1160 |
1160 |
16.25 |
2.19 |
0.61 |
0.76 |
8 |
A' |
899 |
899 |
34.10 |
8.25 |
0.20 |
0.34 |
9 |
A' |
653 |
653 |
35.56 |
0.33 |
0.66 |
0.79 |
10 |
A' |
149 |
149 |
19.28 |
1.54 |
0.71 |
0.83 |
11 |
A" |
3139 |
3139 |
15.71 |
67.87 |
0.75 |
0.86 |
12 |
A" |
1519 |
1519 |
7.91 |
13.29 |
0.75 |
0.86 |
13 |
A" |
1138 |
1138 |
0.01 |
1.79 |
0.75 |
0.86 |
14 |
A" |
619 |
619 |
32.41 |
0.68 |
0.75 |
0.86 |
15 |
A" |
73 |
73 |
2.94 |
1.03 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 11275.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11275.0 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.230 |
|
|
|
2 |
N |
-0.463 |
|
|
|
3 |
C |
0.556 |
|
|
|
4 |
O |
-0.330 |
|
|
|
5 |
H |
0.158 |
|
|
|
6 |
H |
0.154 |
|
|
|
7 |
H |
0.154 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.612 |
1.671 |
0.000 |
3.101 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.325 |
-0.512 |
0.000 |
y |
-0.512 |
-24.808 |
0.000 |
z |
0.000 |
0.000 |
-22.473 |
|
Traceless |
| x | y | z |
x |
1.316 |
-0.512 |
0.000 |
y |
-0.512 |
-2.409 |
0.000 |
z |
0.000 |
0.000 |
1.093 |
|
Polar |
3z2-r2 | 2.186 |
x2-y2 | 2.483 |
xy | -0.512 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.414 |
1.852 |
0.000 |
y |
1.852 |
5.468 |
0.000 |
z |
0.000 |
0.000 |
2.911 |
<r2> (average value of r
2) Å
2
<r2> |
83.467 |
(<r2>)1/2 |
9.136 |