Vibrational Frequencies calculated at B97D3/6-31G(2df,p)
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' |
3465 |
3465 |
4.96 |
105.88 |
0.52 |
0.68 |
2 |
A' |
3259 |
3259 |
52.01 |
368.93 |
0.30 |
0.46 |
3 |
A' |
2822 |
2822 |
129.00 |
130.65 |
0.48 |
0.65 |
4 |
A' |
1657 |
1657 |
2.38 |
34.38 |
0.41 |
0.58 |
5 |
A' |
1406 |
1406 |
15.01 |
9.74 |
0.56 |
0.71 |
6 |
A' |
1355 |
1355 |
6.64 |
1.69 |
0.44 |
0.61 |
7 |
A' |
1048 |
1048 |
27.82 |
15.01 |
0.48 |
0.65 |
8 |
A" |
1141 |
1141 |
8.67 |
1.17 |
0.75 |
0.86 |
9 |
A" |
778 |
778 |
135.64 |
1.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8465.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8465.3 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 B97D3/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.280 |
|
|
|
2 |
N |
-0.320 |
|
|
|
3 |
H |
0.089 |
|
|
|
4 |
H |
0.241 |
|
|
|
5 |
H |
0.270 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.037 |
-3.150 |
0.000 |
3.316 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.687 |
-1.941 |
0.000 |
y |
-1.941 |
-13.153 |
0.000 |
z |
0.000 |
0.000 |
-13.305 |
|
Traceless |
| x | y | z |
x |
1.543 |
-1.941 |
0.000 |
y |
-1.941 |
-0.658 |
0.000 |
z |
0.000 |
0.000 |
-0.885 |
|
Polar |
3z2-r2 | -1.770 |
x2-y2 | 1.467 |
xy | -1.941 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.968 |
-0.201 |
0.000 |
y |
-0.201 |
3.988 |
0.000 |
z |
0.000 |
0.000 |
1.754 |
<r2> (average value of r
2) Å
2
<r2> |
19.761 |
(<r2>)1/2 |
4.445 |