Vibrational Frequencies calculated at B97D3/aug-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 |
A |
3464 |
3464 |
0.30 |
|
|
|
2 |
A |
3359 |
3359 |
8.65 |
|
|
|
3 |
A |
1636 |
1636 |
7.51 |
|
|
|
4 |
A |
1305 |
1305 |
2.71 |
|
|
|
5 |
A |
1089 |
1089 |
15.99 |
|
|
|
6 |
A |
777 |
777 |
43.98 |
|
|
|
7 |
A |
421 |
421 |
33.98 |
|
|
|
8 |
B |
3471 |
3471 |
0.12 |
|
|
|
9 |
B |
3346 |
3346 |
23.94 |
|
|
|
10 |
B |
1620 |
1620 |
9.50 |
|
|
|
11 |
B |
1265 |
1265 |
4.70 |
|
|
|
12 |
B |
985 |
985 |
104.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11368.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11368.7 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 B97D3/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.009 |
|
|
|
2 |
N |
0.009 |
|
|
|
3 |
H |
-0.040 |
|
|
|
4 |
H |
-0.040 |
|
|
|
5 |
H |
0.031 |
|
|
|
6 |
H |
0.031 |
|
|
|
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 |
1.949 |
1.949 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.736 |
2.564 |
0.000 |
y |
2.564 |
-13.500 |
0.000 |
z |
0.000 |
0.000 |
-13.496 |
|
Traceless |
| x | y | z |
x |
0.762 |
2.564 |
0.000 |
y |
2.564 |
-0.385 |
0.000 |
z |
0.000 |
0.000 |
-0.378 |
|
Polar |
3z2-r2 | -0.755 |
x2-y2 | 0.764 |
xy | 2.564 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.368 |
0.113 |
0.000 |
y |
0.113 |
4.078 |
0.000 |
z |
0.000 |
0.000 |
3.404 |
<r2> (average value of r
2) Å
2
<r2> |
23.685 |
(<r2>)1/2 |
4.867 |