Vibrational Frequencies calculated at B3LYPultrafine/cc-pVTZ
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 |
3551 |
3433 |
0.04 |
|
|
|
2 |
A |
3455 |
3340 |
3.52 |
|
|
|
3 |
A |
1687 |
1631 |
10.43 |
|
|
|
4 |
A |
1332 |
1288 |
3.99 |
|
|
|
5 |
A |
1112 |
1075 |
13.33 |
|
|
|
6 |
A |
810 |
783 |
63.06 |
|
|
|
7 |
A |
434 |
420 |
36.90 |
|
|
|
8 |
B |
3558 |
3439 |
0.98 |
|
|
|
9 |
B |
3444 |
3330 |
15.30 |
|
|
|
10 |
B |
1675 |
1619 |
12.67 |
|
|
|
11 |
B |
1300 |
1257 |
4.95 |
|
|
|
12 |
B |
999 |
966 |
140.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11678.6 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 11289.7 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 B3LYPultrafine/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.291 |
|
|
|
2 |
N |
-0.291 |
|
|
|
3 |
H |
0.136 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
H |
0.155 |
|
|
|
6 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.929 |
1.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.323 |
2.519 |
-0.006 |
y |
2.519 |
-12.939 |
0.000 |
z |
-0.006 |
0.000 |
-12.985 |
|
Traceless |
| x | y | z |
x |
0.639 |
2.519 |
-0.006 |
y |
2.519 |
-0.285 |
0.000 |
z |
-0.006 |
0.000 |
-0.354 |
|
Polar |
3z2-r2 | -0.708 |
x2-y2 | 0.616 |
xy | 2.519 |
xz | -0.006 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.566 |
0.233 |
-0.004 |
y |
0.233 |
3.267 |
-0.009 |
z |
-0.004 |
-0.009 |
2.547 |
<r2> (average value of r
2) Å
2
<r2> |
23.201 |
(<r2>)1/2 |
4.817 |