Vibrational Frequencies calculated at B2PLYP/Def2TZVPP
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' |
3848 |
3848 |
42.84 |
56.32 |
0.25 |
0.40 |
2 |
A' |
3475 |
3475 |
1.19 |
107.29 |
0.09 |
0.17 |
3 |
A' |
1674 |
1674 |
15.94 |
6.31 |
0.56 |
0.72 |
4 |
A' |
1407 |
1407 |
26.34 |
2.10 |
0.64 |
0.78 |
5 |
A' |
1156 |
1156 |
132.16 |
1.17 |
0.60 |
0.75 |
6 |
A' |
931 |
931 |
12.08 |
14.07 |
0.20 |
0.33 |
7 |
A" |
3559 |
3559 |
1.52 |
53.01 |
0.75 |
0.86 |
8 |
A" |
1334 |
1334 |
0.04 |
4.97 |
0.75 |
0.86 |
9 |
A" |
417 |
417 |
176.32 |
1.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8900.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8900.0 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 B2PLYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.227 |
|
|
|
2 |
O |
-0.326 |
|
|
|
3 |
H |
0.228 |
|
|
|
4 |
H |
0.162 |
|
|
|
5 |
H |
0.162 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.120 |
0.593 |
0.000 |
0.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.310 |
3.813 |
-0.002 |
y |
3.813 |
-12.775 |
-0.005 |
z |
-0.002 |
-0.005 |
-11.677 |
|
Traceless |
| x | y | z |
x |
0.916 |
3.813 |
-0.002 |
y |
3.813 |
-1.282 |
-0.005 |
z |
-0.002 |
-0.005 |
0.365 |
|
Polar |
3z2-r2 | 0.731 |
x2-y2 | 1.465 |
xy | 3.813 |
xz | -0.002 |
yz | -0.005 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.193 |
0.332 |
0.001 |
y |
0.332 |
2.767 |
0.001 |
z |
0.001 |
0.001 |
2.050 |
<r2> (average value of r
2) Å
2
<r2> |
20.785 |
(<r2>)1/2 |
4.559 |