Vibrational Frequencies calculated at SVWN/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 |
3405 |
3372 |
1.28 |
127.37 |
0.04 |
0.08 |
2 |
A1 |
984 |
974 |
155.33 |
5.12 |
0.08 |
0.14 |
3 |
E |
3538 |
3504 |
4.74 |
41.58 |
0.75 |
0.86 |
3 |
E |
3538 |
3504 |
4.74 |
41.58 |
0.75 |
0.86 |
4 |
E |
1595 |
1579 |
20.22 |
4.86 |
0.75 |
0.86 |
4 |
E |
1595 |
1579 |
20.22 |
4.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7327.5 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 7256.4 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.475 |
|
|
|
2 |
H |
0.158 |
|
|
|
3 |
H |
0.158 |
|
|
|
4 |
H |
0.158 |
|
|
|
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 |
-1.609 |
1.609 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.260 |
0.000 |
0.000 |
y |
0.000 |
-6.260 |
0.000 |
z |
0.000 |
0.000 |
-9.118 |
|
Traceless |
| x | y | z |
x |
1.429 |
0.000 |
0.000 |
y |
0.000 |
1.429 |
0.000 |
z |
0.000 |
0.000 |
-2.859 |
|
Polar |
3z2-r2 | -5.717 |
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 |
1.755 |
0.000 |
0.000 |
y |
0.000 |
1.755 |
0.000 |
z |
0.000 |
0.000 |
1.539 |
<r2> (average value of r
2) Å
2
<r2> |
7.499 |
(<r2>)1/2 |
2.738 |