Vibrational Frequencies calculated at B97D3/daug-cc-pVTZ
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 |
3137 |
3137 |
11.75 |
127.38 |
0.09 |
0.16 |
2 |
A1 |
2151 |
2151 |
348.81 |
21.97 |
0.70 |
0.82 |
3 |
A1 |
1400 |
1400 |
30.71 |
4.17 |
0.73 |
0.85 |
4 |
A1 |
1180 |
1180 |
3.27 |
40.05 |
0.14 |
0.25 |
5 |
B1 |
558 |
558 |
8.58 |
0.28 |
0.75 |
0.86 |
6 |
B1 |
366 |
366 |
119.86 |
6.45 |
0.75 |
0.86 |
7 |
B2 |
3256 |
3256 |
1.71 |
52.43 |
0.75 |
0.86 |
8 |
B2 |
1085 |
1085 |
2.09 |
0.66 |
0.75 |
0.86 |
9 |
B2 |
417 |
417 |
0.09 |
0.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6775.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6775.2 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/daug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.538 |
|
|
|
2 |
N |
0.460 |
|
|
|
3 |
N |
-1.154 |
|
|
|
4 |
H |
0.616 |
|
|
|
5 |
H |
0.616 |
|
|
|
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 |
-1.671 |
1.671 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.451 |
0.000 |
0.000 |
y |
0.000 |
3.334 |
0.000 |
z |
0.000 |
0.000 |
7.614 |
<r2> (average value of r
2) Å
2
<r2> |
38.164 |
(<r2>)1/2 |
6.178 |