Vibrational Frequencies calculated at B97D3/6-311G*
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' |
3278 |
3278 |
0.02 |
|
|
|
2 |
A' |
3167 |
3167 |
64.57 |
|
|
|
3 |
A' |
1752 |
1752 |
5.46 |
|
|
|
4 |
A' |
1378 |
1378 |
10.07 |
|
|
|
5 |
A' |
1034 |
1034 |
0.69 |
|
|
|
6 |
A' |
852 |
852 |
24.36 |
|
|
|
7 |
A' |
513 |
513 |
80.18 |
|
|
|
8 |
A" |
3216 |
3216 |
1.29 |
|
|
|
9 |
A" |
1152 |
1152 |
39.59 |
|
|
|
10 |
A" |
915 |
915 |
16.87 |
|
|
|
11 |
A" |
681 |
681 |
5.38 |
|
|
|
12 |
A" |
484 |
484 |
4.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9210.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9210.4 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 B97D3/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.453 |
|
|
|
2 |
C |
-0.114 |
|
|
|
3 |
C |
-0.114 |
|
|
|
4 |
H |
0.280 |
|
|
|
5 |
H |
0.201 |
|
|
|
6 |
H |
0.201 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.189 |
-1.637 |
0.000 |
2.023 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.468 |
2.321 |
0.000 |
y |
2.321 |
-19.403 |
0.000 |
z |
0.000 |
0.000 |
-14.153 |
|
Traceless |
| x | y | z |
x |
-1.690 |
2.321 |
0.000 |
y |
2.321 |
-3.093 |
0.000 |
z |
0.000 |
0.000 |
4.783 |
|
Polar |
3z2-r2 | 9.566 |
x2-y2 | 0.936 |
xy | 2.321 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.620 |
0.393 |
0.000 |
y |
0.393 |
3.951 |
0.000 |
z |
0.000 |
0.000 |
4.718 |
<r2> (average value of r
2) Å
2
<r2> |
33.689 |
(<r2>)1/2 |
5.804 |