Vibrational Frequencies calculated at B3LYPultrafine/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 |
3006 |
2906 |
127.70 |
381.90 |
0.13 |
0.23 |
2 |
A1 |
1736 |
1678 |
2.56 |
29.95 |
0.20 |
0.34 |
3 |
A1 |
1613 |
1559 |
35.59 |
20.45 |
0.43 |
0.60 |
4 |
B1 |
1005 |
972 |
94.84 |
3.07 |
0.75 |
0.86 |
5 |
B2 |
2951 |
2853 |
162.81 |
475.58 |
0.75 |
0.86 |
6 |
B2 |
1332 |
1288 |
4.30 |
16.66 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5821.6 cm
-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 5627.8 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.012 |
|
|
|
2 |
N |
-0.278 |
|
|
|
3 |
H |
0.133 |
|
|
|
4 |
H |
0.133 |
|
|
|
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 |
-3.382 |
3.382 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.939 |
0.000 |
0.000 |
y |
0.000 |
-11.544 |
0.000 |
z |
0.000 |
0.000 |
-12.489 |
|
Traceless |
| x | y | z |
x |
0.077 |
0.000 |
0.000 |
y |
0.000 |
0.670 |
0.000 |
z |
0.000 |
0.000 |
-0.747 |
|
Polar |
3z2-r2 | -1.495 |
x2-y2 | -0.395 |
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 |
1.435 |
0.000 |
0.000 |
y |
0.000 |
2.336 |
0.000 |
z |
0.000 |
0.000 |
3.734 |
<r2> (average value of r
2) Å
2
<r2> |
16.569 |
(<r2>)1/2 |
4.070 |