Vibrational Frequencies calculated at B97D3/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3214 |
3167 |
17.51 |
|
|
|
2 |
A1 |
1604 |
1581 |
20.14 |
|
|
|
3 |
A1 |
1409 |
1389 |
10.48 |
|
|
|
4 |
B1 |
749 |
738 |
174.09 |
|
|
|
5 |
B2 |
3234 |
3188 |
1.58 |
|
|
|
6 |
B2 |
1018 |
1003 |
1.91 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5614.0 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 5533.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.227 |
|
|
|
2 |
N |
-0.234 |
|
|
|
3 |
H |
0.231 |
|
|
|
4 |
H |
0.231 |
|
|
|
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 |
3.741 |
3.741 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-13.211 |
0.000 |
0.000 |
y |
0.000 |
-11.320 |
0.000 |
z |
0.000 |
0.000 |
-14.114 |
|
Traceless |
| x | y | z |
x |
-0.494 |
0.000 |
0.000 |
y |
0.000 |
2.342 |
0.000 |
z |
0.000 |
0.000 |
-1.848 |
|
Polar |
3z2-r2 | -3.696 |
x2-y2 | -1.891 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.077 |
0.000 |
0.000 |
y |
0.000 |
2.963 |
0.000 |
z |
0.000 |
0.000 |
4.286 |
<r2> (average value of r
2) Å
2
<r2> |
17.290 |
(<r2>)1/2 |
4.158 |