Vibrational Frequencies calculated at M06-2X/6-311+G(3df,2p)
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' |
3560 |
3560 |
204.40 |
328.59 |
0.29 |
0.45 |
2 |
A' |
2415 |
2415 |
13.08 |
261.48 |
0.09 |
0.16 |
3 |
A' |
2190 |
2190 |
708.52 |
9.04 |
0.28 |
0.44 |
4 |
A' |
1363 |
1363 |
0.66 |
42.73 |
0.18 |
0.30 |
5 |
A' |
803 |
803 |
444.05 |
8.92 |
0.46 |
0.63 |
6 |
A' |
662 |
662 |
2.67 |
17.22 |
0.06 |
0.11 |
7 |
A' |
615 |
615 |
26.47 |
3.73 |
0.54 |
0.70 |
8 |
A' |
597 |
597 |
0.64 |
0.37 |
0.60 |
0.75 |
9 |
A' |
460 |
460 |
46.77 |
1.72 |
0.32 |
0.49 |
10 |
A' |
174 |
174 |
7.52 |
0.27 |
0.69 |
0.82 |
11 |
A' |
136 |
136 |
9.83 |
7.33 |
0.72 |
0.84 |
12 |
A" |
2406 |
2406 |
35.25 |
170.21 |
0.75 |
0.86 |
13 |
A" |
1242 |
1242 |
1.10 |
10.35 |
0.75 |
0.86 |
14 |
A" |
749 |
749 |
79.76 |
0.57 |
0.75 |
0.86 |
15 |
A" |
639 |
639 |
5.84 |
0.89 |
0.75 |
0.86 |
16 |
A" |
427 |
427 |
7.48 |
2.94 |
0.75 |
0.86 |
17 |
A" |
400 |
400 |
0.88 |
0.15 |
0.75 |
0.86 |
18 |
A" |
133 |
133 |
0.01 |
8.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9485.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9485.0 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.967 |
|
|
|
2 |
C |
0.815 |
|
|
|
3 |
N |
-1.179 |
|
|
|
4 |
C |
0.757 |
|
|
|
5 |
C |
0.757 |
|
|
|
6 |
N |
-1.201 |
|
|
|
7 |
N |
-1.201 |
|
|
|
8 |
H |
0.285 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.312 |
5.355 |
0.000 |
5.514 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.238 |
-4.559 |
0.000 |
y |
-4.559 |
-34.849 |
0.000 |
z |
0.000 |
0.000 |
-53.173 |
|
Traceless |
| x | y | z |
x |
5.773 |
-4.559 |
0.000 |
y |
-4.559 |
10.856 |
0.000 |
z |
0.000 |
0.000 |
-16.629 |
|
Polar |
3z2-r2 | -33.259 |
x2-y2 | -3.389 |
xy | -4.559 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.592 |
-0.008 |
0.000 |
y |
-0.008 |
12.861 |
0.000 |
z |
0.000 |
0.000 |
10.230 |
<r2> (average value of r
2) Å
2
<r2> |
208.922 |
(<r2>)1/2 |
14.454 |