Vibrational Frequencies calculated at B97D3/6-31G**
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' |
3725 |
3725 |
18.17 |
67.28 |
0.29 |
0.45 |
2 |
A' |
3330 |
3330 |
6.45 |
118.50 |
0.11 |
0.20 |
3 |
A' |
1644 |
1644 |
12.69 |
15.09 |
0.53 |
0.69 |
4 |
A' |
1391 |
1391 |
18.02 |
6.14 |
0.74 |
0.85 |
5 |
A' |
1155 |
1155 |
127.51 |
3.01 |
0.70 |
0.82 |
6 |
A' |
870 |
870 |
11.04 |
10.95 |
0.19 |
0.32 |
7 |
A" |
3421 |
3421 |
4.92 |
67.45 |
0.75 |
0.86 |
8 |
A" |
1303 |
1303 |
0.17 |
11.91 |
0.75 |
0.86 |
9 |
A" |
389 |
389 |
175.91 |
5.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8613.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8613.3 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 B97D3/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.387 |
|
|
|
2 |
O |
-0.465 |
|
|
|
3 |
H |
0.329 |
|
|
|
4 |
H |
0.261 |
|
|
|
5 |
H |
0.261 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.176 |
0.547 |
0.000 |
0.574 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.726 |
3.735 |
0.000 |
y |
3.735 |
-12.385 |
0.000 |
z |
0.000 |
0.000 |
-11.391 |
|
Traceless |
| x | y | z |
x |
1.162 |
3.735 |
0.000 |
y |
3.735 |
-1.327 |
0.000 |
z |
0.000 |
0.000 |
0.165 |
|
Polar |
3z2-r2 | 0.330 |
x2-y2 | 1.659 |
xy | 3.735 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.780 |
0.474 |
0.000 |
y |
0.474 |
2.307 |
0.000 |
z |
0.000 |
0.000 |
1.689 |
<r2> (average value of r
2) Å
2
<r2> |
20.770 |
(<r2>)1/2 |
4.557 |