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 |
3066 |
3036 |
47.16 |
|
|
|
2 |
A1 |
1658 |
1642 |
7.34 |
|
|
|
3 |
A1 |
1304 |
1291 |
7.60 |
|
|
|
4 |
A2 |
1240 |
1228 |
0.00 |
|
|
|
5 |
B2 |
2951 |
2923 |
125.25 |
|
|
|
6 |
B2 |
1498 |
1483 |
69.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5858.4 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 5801.6 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 |
-0.127 |
|
|
|
2 |
N |
-0.127 |
|
|
|
3 |
H |
0.127 |
|
|
|
4 |
H |
0.127 |
|
|
|
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 |
2.815 |
2.815 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.071 |
0.000 |
0.000 |
y |
0.000 |
-12.521 |
0.000 |
z |
0.000 |
0.000 |
-11.726 |
|
Traceless |
| x | y | z |
x |
0.052 |
0.000 |
0.000 |
y |
0.000 |
-0.622 |
0.000 |
z |
0.000 |
0.000 |
0.569 |
|
Polar |
3z2-r2 | 1.139 |
x2-y2 | 0.450 |
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 |
1.480 |
0.000 |
0.000 |
y |
0.000 |
3.456 |
0.000 |
z |
0.000 |
0.000 |
2.526 |
<r2> (average value of r
2) Å
2
<r2> |
16.617 |
(<r2>)1/2 |
4.076 |