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' |
3473 |
3290 |
3.73 |
|
|
|
2 |
A' |
3138 |
2972 |
5.75 |
|
|
|
3 |
A' |
2373 |
2248 |
0.05 |
|
|
|
4 |
A' |
1723 |
1632 |
26.05 |
|
|
|
5 |
A' |
1537 |
1456 |
13.84 |
|
|
|
6 |
A' |
1405 |
1331 |
0.17 |
|
|
|
7 |
A' |
1113 |
1054 |
16.93 |
|
|
|
8 |
A' |
894 |
847 |
37.63 |
|
|
|
9 |
A' |
678 |
642 |
220.76 |
|
|
|
10 |
A' |
615 |
582 |
65.23 |
|
|
|
11 |
A' |
240 |
227 |
11.53 |
|
|
|
12 |
A" |
3579 |
3390 |
8.03 |
|
|
|
13 |
A" |
3179 |
3011 |
1.24 |
|
|
|
14 |
A" |
1411 |
1336 |
0.11 |
|
|
|
15 |
A" |
1245 |
1180 |
0.04 |
|
|
|
16 |
A" |
918 |
869 |
0.26 |
|
|
|
17 |
A" |
458 |
434 |
12.56 |
|
|
|
18 |
A" |
297 |
281 |
63.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14137.7 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13391.2 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 |
N |
-0.672 |
|
|
|
2 |
C |
-0.294 |
|
|
|
3 |
C |
0.280 |
|
|
|
4 |
N |
-0.452 |
|
|
|
5 |
H |
0.297 |
|
|
|
6 |
H |
0.297 |
|
|
|
7 |
H |
0.272 |
|
|
|
8 |
H |
0.272 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.588 |
1.762 |
0.000 |
2.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.757 |
6.961 |
0.000 |
y |
6.961 |
-29.588 |
0.000 |
z |
0.000 |
0.000 |
-21.382 |
|
Traceless |
| x | y | z |
x |
-0.272 |
6.961 |
0.000 |
y |
6.961 |
-6.019 |
0.000 |
z |
0.000 |
0.000 |
6.291 |
|
Polar |
3z2-r2 | 12.581 |
x2-y2 | 3.831 |
xy | 6.961 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.179 |
-0.834 |
0.000 |
y |
-0.834 |
4.317 |
0.000 |
z |
0.000 |
0.000 |
3.165 |
<r2> (average value of r
2) Å
2
<r2> |
83.581 |
(<r2>)1/2 |
9.142 |