Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3461 |
3345 |
2.39 |
127.35 |
0.05 |
0.09 |
2 |
A1 |
1066 |
1031 |
147.05 |
4.46 |
0.07 |
0.13 |
3 |
E |
3577 |
3457 |
0.55 |
45.22 |
0.75 |
0.86 |
3 |
E |
3577 |
3457 |
0.55 |
45.22 |
0.75 |
0.86 |
4 |
E |
1677 |
1621 |
16.87 |
4.56 |
0.75 |
0.86 |
4 |
E |
1677 |
1621 |
16.87 |
4.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7517.0 cm
-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 7266.0 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 B3LYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.459 |
|
|
|
2 |
H |
0.153 |
|
|
|
3 |
H |
0.153 |
|
|
|
4 |
H |
0.153 |
|
|
|
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 |
-1.584 |
1.584 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
-0.000 |
0.009 |
-1.648 |
1.648 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.247 |
0.000 |
0.000 |
y |
0.000 |
-6.247 |
0.000 |
z |
0.000 |
0.000 |
-9.004 |
|
Traceless |
| x | y | z |
x |
1.379 |
0.000 |
0.000 |
y |
0.000 |
1.379 |
0.000 |
z |
0.000 |
0.000 |
-2.757 |
|
Polar |
3z2-r2 | -5.514 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.709 |
0.000 |
0.000 |
y |
0.000 |
1.709 |
0.000 |
z |
0.000 |
0.000 |
1.484 |
<r2> (average value of r
2) Å
2
<r2> |
7.426 |
(<r2>)1/2 |
2.725 |