Vibrational Frequencies calculated at B3LYPultrafine/aug-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 |
3028 |
2938 |
134.03 |
399.74 |
0.10 |
0.17 |
2 |
A1 |
1724 |
1673 |
2.38 |
22.15 |
0.21 |
0.35 |
3 |
A1 |
1617 |
1569 |
31.26 |
12.57 |
0.57 |
0.73 |
4 |
B1 |
1007 |
977 |
105.14 |
3.94 |
0.75 |
0.86 |
5 |
B2 |
3007 |
2918 |
113.53 |
697.39 |
0.75 |
0.86 |
6 |
B2 |
1317 |
1278 |
7.55 |
6.99 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5849.3 cm
-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 5676.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.456 |
|
|
|
2 |
N |
-0.443 |
|
|
|
3 |
H |
-0.006 |
|
|
|
4 |
H |
-0.006 |
|
|
|
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 |
-3.485 |
3.485 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.276 |
0.000 |
0.000 |
y |
0.000 |
-11.986 |
0.000 |
z |
0.000 |
0.000 |
-12.951 |
|
Traceless |
| x | y | z |
x |
0.192 |
0.000 |
0.000 |
y |
0.000 |
0.628 |
0.000 |
z |
0.000 |
0.000 |
-0.820 |
|
Polar |
3z2-r2 | -1.640 |
x2-y2 | -0.290 |
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 |
1.952 |
0.000 |
0.000 |
y |
0.000 |
3.067 |
0.000 |
z |
0.000 |
0.000 |
4.370 |
<r2> (average value of r
2) Å
2
<r2> |
16.948 |
(<r2>)1/2 |
4.117 |