Vibrational Frequencies calculated at B2PLYP/daug-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 |
A' |
3717 |
3717 |
95.24 |
52.78 |
0.16 |
0.28 |
2 |
A' |
1737 |
1737 |
356.34 |
3.67 |
0.75 |
0.86 |
3 |
A' |
1333 |
1333 |
210.84 |
9.04 |
0.21 |
0.35 |
4 |
A' |
1302 |
1302 |
129.25 |
13.71 |
0.28 |
0.44 |
5 |
A' |
884 |
884 |
180.09 |
13.28 |
0.08 |
0.15 |
6 |
A' |
646 |
646 |
17.00 |
8.64 |
0.35 |
0.52 |
7 |
A' |
583 |
583 |
7.19 |
2.48 |
0.56 |
0.72 |
8 |
A" |
774 |
774 |
7.70 |
0.03 |
0.75 |
0.86 |
9 |
A" |
489 |
489 |
114.46 |
0.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5732.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5732.2 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
1.780 |
|
|
|
2 |
O |
-0.649 |
|
|
|
3 |
O |
-0.699 |
|
|
|
4 |
O |
-0.834 |
|
|
|
5 |
H |
0.402 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.084 |
-1.933 |
0.000 |
2.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.301 |
-2.447 |
-0.000 |
y |
-2.447 |
-20.830 |
0.001 |
z |
-0.000 |
0.001 |
-21.295 |
|
Traceless |
| x | y | z |
x |
-3.238 |
-2.447 |
-0.000 |
y |
-2.447 |
1.968 |
0.001 |
z |
-0.000 |
0.001 |
1.270 |
|
Polar |
3z2-r2 | 2.540 |
x2-y2 | -3.471 |
xy | -2.447 |
xz | -0.000 |
yz | 0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.783 |
-0.237 |
0.000 |
y |
-0.237 |
4.549 |
-0.000 |
z |
0.000 |
-0.000 |
2.504 |
<r2> (average value of r
2) Å
2
<r2> |
55.803 |
(<r2>)1/2 |
7.470 |