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 |
3473 |
3414 |
12.31 |
|
|
|
2 |
A |
1254 |
1233 |
0.31 |
|
|
|
3 |
A |
827 |
812 |
11.73 |
|
|
|
4 |
A |
664 |
653 |
137.43 |
|
|
|
5 |
A |
528 |
519 |
0.44 |
|
|
|
6 |
B |
3476 |
3417 |
91.07 |
|
|
|
7 |
B |
2240 |
2202 |
325.38 |
|
|
|
8 |
B |
827 |
813 |
531.89 |
|
|
|
9 |
B |
540 |
531 |
63.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6913.7 cm
-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 6796.2 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 |
C |
0.739 |
|
|
|
2 |
N |
-0.681 |
|
|
|
3 |
N |
-0.681 |
|
|
|
4 |
H |
0.312 |
|
|
|
5 |
H |
0.312 |
|
|
|
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 |
2.212 |
2.212 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.433 |
4.516 |
0.000 |
y |
4.516 |
-14.560 |
0.000 |
z |
0.000 |
0.000 |
-17.094 |
|
Traceless |
| x | y | z |
x |
-0.606 |
4.516 |
0.000 |
y |
4.516 |
2.204 |
0.000 |
z |
0.000 |
0.000 |
-1.598 |
|
Polar |
3z2-r2 | -3.196 |
x2-y2 | -1.873 |
xy | 4.516 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.339 |
0.401 |
0.000 |
y |
0.401 |
5.645 |
0.000 |
z |
0.000 |
0.000 |
1.288 |
<r2> (average value of r
2) Å
2
<r2> |
39.271 |
(<r2>)1/2 |
6.267 |