Vibrational Frequencies calculated at B2PLYP/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 |
2998 |
2872 |
121.88 |
405.48 |
0.14 |
0.25 |
2 |
A1 |
1725 |
1652 |
8.27 |
37.68 |
0.20 |
0.33 |
3 |
A1 |
1627 |
1558 |
33.58 |
21.22 |
0.48 |
0.64 |
4 |
B1 |
992 |
950 |
90.34 |
3.30 |
0.75 |
0.86 |
5 |
B2 |
2955 |
2830 |
202.40 |
469.05 |
0.75 |
0.86 |
6 |
B2 |
1322 |
1266 |
3.76 |
17.14 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5809.5 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5563.7 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.091 |
|
|
|
2 |
N |
-0.276 |
|
|
|
3 |
H |
0.093 |
|
|
|
4 |
H |
0.093 |
|
|
|
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 |
-3.343 |
3.343 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.667 |
0.000 |
0.000 |
y |
0.000 |
-11.399 |
0.000 |
z |
0.000 |
0.000 |
-12.157 |
|
Traceless |
| x | y | z |
x |
0.111 |
0.000 |
0.000 |
y |
0.000 |
0.513 |
0.000 |
z |
0.000 |
0.000 |
-0.624 |
|
Polar |
3z2-r2 | -1.249 |
x2-y2 | -0.268 |
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 |
1.028 |
0.000 |
0.000 |
y |
0.000 |
2.041 |
0.000 |
z |
0.000 |
0.000 |
3.340 |
<r2> (average value of r
2) Å
2
<r2> |
16.570 |
(<r2>)1/2 |
4.071 |