Vibrational Frequencies calculated at B97D3/3-21G
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 |
3359 |
3302 |
8.98 |
|
|
|
2 |
A |
3215 |
3161 |
26.69 |
|
|
|
3 |
A |
1704 |
1675 |
8.08 |
|
|
|
4 |
A |
1291 |
1269 |
3.27 |
|
|
|
5 |
A |
1092 |
1073 |
15.04 |
|
|
|
6 |
A |
619 |
608 |
78.02 |
|
|
|
7 |
A |
373 |
366 |
34.21 |
|
|
|
8 |
B |
3368 |
3311 |
7.11 |
|
|
|
9 |
B |
3187 |
3133 |
34.43 |
|
|
|
10 |
B |
1683 |
1655 |
8.98 |
|
|
|
11 |
B |
1269 |
1247 |
7.50 |
|
|
|
12 |
B |
918 |
902 |
150.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11038.8 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 10851.2 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 B97D3/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.542 |
|
|
|
2 |
N |
-0.542 |
|
|
|
3 |
H |
0.254 |
|
|
|
4 |
H |
0.254 |
|
|
|
5 |
H |
0.288 |
|
|
|
6 |
H |
0.288 |
|
|
|
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 |
2.353 |
2.353 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.901 |
3.051 |
0.000 |
y |
3.051 |
-12.499 |
0.000 |
z |
0.000 |
0.000 |
-12.455 |
|
Traceless |
| x | y | z |
x |
0.576 |
3.051 |
0.000 |
y |
3.051 |
-0.321 |
0.000 |
z |
0.000 |
0.000 |
-0.255 |
|
Polar |
3z2-r2 | -0.509 |
x2-y2 | 0.598 |
xy | 3.051 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.741 |
0.386 |
0.000 |
y |
0.386 |
2.590 |
0.000 |
z |
0.000 |
0.000 |
1.777 |
<r2> (average value of r
2) Å
2
<r2> |
23.817 |
(<r2>)1/2 |
4.880 |