Vibrational Frequencies calculated at M06-2X/3-21G*
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' |
3561 |
3373 |
296.61 |
366.68 |
0.31 |
0.48 |
2 |
A' |
2401 |
2275 |
7.15 |
138.75 |
0.13 |
0.22 |
3 |
A' |
2262 |
2142 |
576.87 |
11.23 |
0.43 |
0.60 |
4 |
A' |
1366 |
1294 |
0.26 |
42.57 |
0.25 |
0.40 |
5 |
A' |
795 |
753 |
48.46 |
14.59 |
0.71 |
0.83 |
6 |
A' |
674 |
638 |
10.98 |
11.81 |
0.09 |
0.16 |
7 |
A' |
645 |
611 |
514.78 |
8.25 |
0.49 |
0.66 |
8 |
A' |
635 |
601 |
4.75 |
0.51 |
0.25 |
0.40 |
9 |
A' |
514 |
487 |
164.30 |
3.49 |
0.67 |
0.81 |
10 |
A' |
188 |
178 |
2.98 |
0.58 |
0.75 |
0.86 |
11 |
A' |
154 |
146 |
5.89 |
8.72 |
0.73 |
0.84 |
12 |
A" |
2393 |
2266 |
23.78 |
131.82 |
0.75 |
0.86 |
13 |
A" |
1235 |
1169 |
0.17 |
5.89 |
0.75 |
0.86 |
14 |
A" |
791 |
749 |
118.75 |
0.39 |
0.75 |
0.86 |
15 |
A" |
675 |
639 |
12.79 |
1.25 |
0.75 |
0.86 |
16 |
A" |
513 |
486 |
12.67 |
6.36 |
0.75 |
0.86 |
17 |
A" |
462 |
438 |
2.15 |
0.14 |
0.75 |
0.86 |
18 |
A" |
149 |
142 |
0.51 |
10.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9706.3 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 9193.8 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/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.029 |
|
|
|
2 |
C |
0.589 |
|
|
|
3 |
N |
-0.731 |
|
|
|
4 |
C |
0.330 |
|
|
|
5 |
C |
0.330 |
|
|
|
6 |
N |
-0.436 |
|
|
|
7 |
N |
-0.436 |
|
|
|
8 |
H |
0.381 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.531 |
5.984 |
0.000 |
6.177 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.361 |
-5.075 |
0.000 |
y |
-5.075 |
-32.076 |
0.000 |
z |
0.000 |
0.000 |
-52.203 |
|
Traceless |
| x | y | z |
x |
3.778 |
-5.075 |
0.000 |
y |
-5.075 |
13.206 |
0.000 |
z |
0.000 |
0.000 |
-16.984 |
|
Polar |
3z2-r2 | -33.968 |
x2-y2 | -6.285 |
xy | -5.075 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.626 |
-0.053 |
0.000 |
y |
-0.053 |
10.817 |
0.000 |
z |
0.000 |
0.000 |
7.756 |
<r2> (average value of r
2) Å
2
<r2> |
209.986 |
(<r2>)1/2 |
14.491 |