Vibrational Frequencies calculated at B97D3/cc-pVDZ
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 |
2734 |
2711 |
207.16 |
441.76 |
0.15 |
0.27 |
2 |
A1 |
1711 |
1696 |
37.80 |
36.24 |
0.17 |
0.28 |
3 |
A1 |
1620 |
1606 |
41.67 |
31.98 |
0.59 |
0.74 |
4 |
B1 |
973 |
965 |
66.49 |
5.73 |
0.75 |
0.86 |
5 |
B2 |
2530 |
2508 |
508.52 |
703.24 |
0.75 |
0.86 |
6 |
B2 |
1279 |
1268 |
9.74 |
34.61 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5423.1 cm
-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 5377.0 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 B97D3/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.112 |
|
|
|
2 |
N |
-0.260 |
|
|
|
3 |
H |
0.074 |
|
|
|
4 |
H |
0.074 |
|
|
|
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 |
-3.050 |
3.050 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.568 |
0.000 |
0.000 |
y |
0.000 |
-11.510 |
0.000 |
z |
0.000 |
0.000 |
-12.153 |
|
Traceless |
| x | y | z |
x |
0.264 |
0.000 |
0.000 |
y |
0.000 |
0.350 |
0.000 |
z |
0.000 |
0.000 |
-0.614 |
|
Polar |
3z2-r2 | -1.228 |
x2-y2 | -0.058 |
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 |
1.037 |
0.000 |
0.000 |
y |
0.000 |
2.384 |
0.000 |
z |
0.000 |
0.000 |
3.612 |
<r2> (average value of r
2) Å
2
<r2> |
16.625 |
(<r2>)1/2 |
4.077 |