Vibrational Frequencies calculated at M06-2X/6-31G*
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 |
3716 |
3519 |
32.99 |
|
|
|
2 |
A |
3593 |
3402 |
28.51 |
|
|
|
3 |
A |
3557 |
3368 |
1.31 |
|
|
|
4 |
A |
3112 |
2947 |
55.39 |
|
|
|
5 |
A |
1799 |
1704 |
275.59 |
|
|
|
6 |
A |
1656 |
1568 |
42.96 |
|
|
|
7 |
A |
1449 |
1372 |
25.59 |
|
|
|
8 |
A |
1355 |
1283 |
25.56 |
|
|
|
9 |
A |
1137 |
1077 |
111.27 |
|
|
|
10 |
A |
1118 |
1058 |
8.95 |
|
|
|
11 |
A |
1073 |
1017 |
4.48 |
|
|
|
12 |
A |
824 |
781 |
28.77 |
|
|
|
13 |
A |
599 |
567 |
281.70 |
|
|
|
14 |
A |
561 |
531 |
26.15 |
|
|
|
15 |
A |
420 |
398 |
144.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12983.9 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 12295.8 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.215 |
|
|
|
2 |
N |
-0.754 |
|
|
|
3 |
N |
-0.608 |
|
|
|
4 |
H |
0.143 |
|
|
|
5 |
H |
0.345 |
|
|
|
6 |
H |
0.355 |
|
|
|
7 |
H |
0.303 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.605 |
1.813 |
0.954 |
2.602 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-15.030 |
-2.735 |
1.938 |
y |
-2.735 |
-17.143 |
-0.036 |
z |
1.938 |
-0.036 |
-20.233 |
|
Traceless |
| x | y | z |
x |
3.659 |
-2.735 |
1.938 |
y |
-2.735 |
0.488 |
-0.036 |
z |
1.938 |
-0.036 |
-4.147 |
|
Polar |
3z2-r2 | -8.294 |
x2-y2 | 2.114 |
xy | -2.735 |
xz | 1.938 |
yz | -0.036 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.351 |
0.245 |
0.036 |
y |
0.245 |
3.559 |
-0.000 |
z |
0.036 |
-0.000 |
1.672 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |